eF-site ID 3dzj-AB
PDB Code 3dzj
Chain A, B

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Title Crystal structure of human CD38 extracellular domain E226Q mutant, NMN complex
Classification HYDROLASE
Compound ADP-ribosyl cyclase 1
Source Homo sapiens (Human) (CD38_HUMAN)
Sequence A:  RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQS
VWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILL
WSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFA
TSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVV
HVMLDGSRSKIFDKDSTFGSVQVHNLQPEKVQTLEAWVIH
GGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKF
LQCVKNPEDSSC
B:  RWRQTWSGPGTTKRFPETVLARCVKYTEIHPEMRHVDCQS
VWDAFKGAFISKHPCDITEEDYQPLMKLGTQTVPCNKILL
WSRIKDLAHQFTQVQRDMFTLEDTLLGYLADDLTWCGEFA
TSKINYQSCPDWRKDCSNNPVSVFWKTVSRRFAEAACDVV
HVMLDGSRSKIFDKDSTFGSVQVHNLQPEKVQTLEAWVIH
GGREDSRDLCQDPTIKELESIISKRNIQFSCKNIYRPDKF
LQCVKNPEDSSC
Description (1)  ADP-ribosyl cyclase 1 (E.C.3.2.2.5)


Functional site

1) chain A
residue 124
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

2) chain A
residue 125
type
ligand
sequence W
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

3) chain A
residue 126
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

4) chain A
residue 127
type
ligand
sequence R
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

5) chain A
residue 145
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

6) chain A
residue 146
type
ligand
sequence E
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

7) chain A
residue 155
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

8) chain A
residue 189
type
ligand
sequence W
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

9) chain A
residue 193
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

10) chain A
residue 220
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

11) chain A
residue 221
type
ligand
sequence T
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

12) chain A
residue 222
type
ligand
sequence F
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

13) chain A
residue 226
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE NMN A 301
source : AC1

14) chain B
residue 125
type
ligand
sequence W
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

15) chain B
residue 126
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

16) chain B
residue 127
type
ligand
sequence R
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

17) chain B
residue 145
type
ligand
sequence L
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

18) chain B
residue 146
type
ligand
sequence E
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

19) chain B
residue 155
type
ligand
sequence D
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

20) chain B
residue 189
type
ligand
sequence W
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

21) chain B
residue 193
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

22) chain B
residue 220
type
ligand
sequence S
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

23) chain B
residue 221
type
ligand
sequence T
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

24) chain B
residue 222
type
ligand
sequence F
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

25) chain B
residue 226
type
ligand
sequence Q
description BINDING SITE FOR RESIDUE NMN B 301
source : AC2

26) chain A
residue 81
type ACT_SITE
ligand
sequence D
description
source Swiss-Prot : SWS_FT_FI1

27) chain A
residue 163
type ACT_SITE
ligand
sequence F
description
source Swiss-Prot : SWS_FT_FI1

28) chain B
residue 81
type ACT_SITE
ligand
sequence D
description
source Swiss-Prot : SWS_FT_FI3

29) chain B
residue 163
type ACT_SITE
ligand
sequence F
description
source Swiss-Prot : SWS_FT_FI3

30) chain A
residue 124-127
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence LWSR
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

31) chain A
residue 129
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence K
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

32) chain A
residue 145-146
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence LE
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

33) chain A
residue 155
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence D
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

34) chain A
residue 189
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence W
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

35) chain A
residue 193
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence S
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

36) chain A
residue 220-223
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence STFG
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

37) chain A
residue 226
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence Q
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_A_301

38) chain B
residue 124-127
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence LWSR
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

39) chain B
residue 129
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence K
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

40) chain B
residue 145-146
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence LE
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

41) chain B
residue 155
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence D
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

42) chain B
residue 189
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence W
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

43) chain B
residue 193
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence S
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

44) chain B
residue 220-223
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence STFG
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

45) chain B
residue 226
type binding
ligand NMN: BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE
sequence Q
description BETA-NICOTINAMIDE RIBOSE MONOPHOSPHATE binding site
source pdb_hetatom : NMN_3dzj_B_301

46) chain A
residue 226
type catalytic
ligand
sequence Q
description Annotated By Reference To The Literature 1r16
source CSA : CSA1

47) chain A
residue 146
type catalytic
ligand
sequence E
description Annotated By Reference To The Literature 1r16
source CSA : CSA1

48) chain B
residue 226
type catalytic
ligand
sequence Q
description Annotated By Reference To The Literature 1r16
source CSA : CSA2

49) chain B
residue 146
type catalytic
ligand
sequence E
description Annotated By Reference To The Literature 1r16
source CSA : CSA2


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