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4P1R

Crystal Structure of PDE10A with Imidazo[4,5-b]pyridines as Potent and Selective Inhibitors

Functional Information from GO Data
ChainGOidnamespacecontents
A0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
A0007165biological_processsignal transduction
A0008081molecular_functionphosphoric diester hydrolase activity
B0004114molecular_function3',5'-cyclic-nucleotide phosphodiesterase activity
B0007165biological_processsignal transduction
B0008081molecular_functionphosphoric diester hydrolase activity
Functional Information from PDB Data
site_idAC1
Number of Residues7
Detailsbinding site for residue ZN A 1001
ChainResidue
AHIS519
AHIS553
AASP554
AASP664
AZN1002
AHOH1261
AHOH1352

site_idAC2
Number of Residues7
Detailsbinding site for residue ZN A 1002
ChainResidue
AHOH1202
AHOH1225
AHOH1227
AHOH1261
AHOH1262
AASP554
AZN1001

site_idAC3
Number of Residues8
Detailsbinding site for residue SO4 A 1003
ChainResidue
APHE472
AGLU473
AASN474
AARG510
AARG558
AHOH1101
AHOH1107
AHOH1125

site_idAC4
Number of Residues6
Detailsbinding site for residue SO4 A 1004
ChainResidue
ALYS497
AGLY597
AHIS598
AASN599
AHOH1215
AHOH1254

site_idAC5
Number of Residues8
Detailsbinding site for residue SO4 A 1005
ChainResidue
AVAL512
APRO513
AARG558
AGLY559
AGLU685
AALA688
AHOH1144
AHOH1380

site_idAC6
Number of Residues8
Detailsbinding site for residue SO4 A 1006
ChainResidue
ALEU537
ALEU646
AASN647
AARG652
BLEU537
BLEU646
BASN647
BARG652

site_idAC7
Number of Residues2
Detailsbinding site for residue SO4 A 1007
ChainResidue
AARG510
AARG511

site_idAC8
Number of Residues4
Detailsbinding site for residue SO4 A 1008
ChainResidue
APHE629
APHE719
AVAL723
AGOL1018

site_idAC9
Number of Residues5
Detailsbinding site for residue SO4 A 1009
ChainResidue
AGLN532
AASN533
AHOH1382
BTYR639
BSO4814

site_idAD1
Number of Residues3
Detailsbinding site for residue SO4 A 1010
ChainResidue
ASER577
ATHR578
AGLN583

site_idAD2
Number of Residues4
Detailsbinding site for residue SO4 A 1011
ChainResidue
AASN508
AGLN588
ASER591
AILE592

site_idAD3
Number of Residues5
Detailsbinding site for residue SO4 A 1012
ChainResidue
AASN599
APHE601
ASER602
ALEU604
ATYR609

site_idAD4
Number of Residues4
Detailsbinding site for residue SO4 A 1013
ChainResidue
ATHR539
AASP540
AHOH1396
BASN645

site_idAD5
Number of Residues3
Detailsbinding site for residue GOL A 1014
ChainResidue
ASER650
AHIS651
AARG654

site_idAD6
Number of Residues9
Detailsbinding site for residue GOL A 1015
ChainResidue
AARG457
AGLU461
AHIS466
APHE467
AASP468
ALEU671
AHOH1111
AHOH1121
AHOH1146

site_idAD7
Number of Residues3
Detailsbinding site for residue GOL A 1016
ChainResidue
APRO673
ALYS676
ALEU677

site_idAD8
Number of Residues7
Detailsbinding site for residue GOL A 1017
ChainResidue
ALYS694
AGLY697
AILE698
AGLN699
AHOH1106
AHOH1133
AHOH1301

site_idAD9
Number of Residues7
Detailsbinding site for residue GOL A 1018
ChainResidue
AHOH1437
AILE701
APRO702
AMET703
ASO41008
A2KR1020
AHOH1224

site_idAE1
Number of Residues5
Detailsbinding site for residue SO4 A 1019
ChainResidue
AARG486
AGLN532
AHIS535
AHOH1185
BSO4814

site_idAE2
Number of Residues10
Detailsbinding site for residue 2KR A 1020
ChainResidue
AILE682
ATYR683
APRO702
AMET703
ALYS708
AGLU711
AGLN716
APHE719
AGOL1018
AHOH1308

site_idAE3
Number of Residues6
Detailsbinding site for residue ZN B 801
ChainResidue
BHIS519
BHIS553
BASP554
BASP664
BHOH1033
BHOH1091

site_idAE4
Number of Residues6
Detailsbinding site for residue ZN B 802
ChainResidue
BASP554
BHOH977
BHOH982
BHOH1033
BHOH1058
BHOH1090

site_idAE5
Number of Residues8
Detailsbinding site for residue SO4 B 803
ChainResidue
BPHE472
BGLU473
BASN474
BARG510
BARG558
BHIS570
BHOH902
BHOH923

site_idAE6
Number of Residues2
Detailsbinding site for residue SO4 B 804
ChainResidue
BARG510
BARG511

site_idAE7
Number of Residues5
Detailsbinding site for residue SO4 B 805
ChainResidue
BPRO673
BLYS694
BGLY697
BILE698
BGLN699

site_idAE8
Number of Residues9
Detailsbinding site for residue SO4 B 806
ChainResidue
ATHR641
AGLY642
ASER643
BARG486
BSER487
BCYS488
BGLY489
BHIS535
BARG543

site_idAE9
Number of Residues7
Detailsbinding site for residue SO4 B 807
ChainResidue
BLYS497
BGLY597
BHIS598
BASN599
BHOH993
BHOH994
BHOH1020

site_idAF1
Number of Residues4
Detailsbinding site for residue SO4 B 808
ChainResidue
AASN645
BTHR539
BASP540
BHOH1236

site_idAF2
Number of Residues4
Detailsbinding site for residue SO4 B 809
ChainResidue
BASN508
BGLN588
BILE592
BHOH1003

site_idAF3
Number of Residues7
Detailsbinding site for residue SO4 B 810
ChainResidue
BVAL512
BPRO513
BARG558
BGLY559
BGLU685
BALA688
BHOH925

site_idAF4
Number of Residues5
Detailsbinding site for residue SO4 B 811
ChainResidue
BASN680
BTRP687
BVAL712
BHOH1114
BHOH1204

site_idAF5
Number of Residues5
Detailsbinding site for residue SO4 B 812
ChainResidue
BASN599
BPHE601
BSER602
BLEU604
BTYR609

site_idAF6
Number of Residues4
Detailsbinding site for residue SO4 B 813
ChainResidue
BGLU739
BLEU742
BARG746
BHOH1129

site_idAF7
Number of Residues3
Detailsbinding site for residue SO4 B 814
ChainResidue
ASO41009
ASO41019
BTYR639

site_idAF8
Number of Residues9
Detailsbinding site for residue SO4 B 815
ChainResidue
BSER605
BSER605
BSER605
BSER606
BSER606
BSER606
BHOH906
BHOH906
BHOH906

site_idAF9
Number of Residues3
Detailsbinding site for residue SO4 B 816
ChainResidue
BLEU625
BPHE719
BGOL819

site_idAG1
Number of Residues6
Detailsbinding site for residue GOL B 817
ChainResidue
BARG457
BGLU461
BPHE467
BASP468
BHOH905
BHOH911

site_idAG2
Number of Residues6
Detailsbinding site for residue GOL B 818
ChainResidue
APRO736
AHOH1191
BASN533
BPRO737
BHOH1153
BHOH1156

site_idAG3
Number of Residues6
Detailsbinding site for residue GOL B 819
ChainResidue
BPRO702
BMET703
BSO4816
B2KR820
BHOH1008
BHOH1155

site_idAG4
Number of Residues12
Detailsbinding site for residue 2KR B 820
ChainResidue
BSER667
BTYR683
BPHE686
BPRO702
BMET703
BLYS708
BGLU711
BGLY715
BGLN716
BPHE719
BGOL819
BHOH1044

Functional Information from PROSITE/UniProt
site_idPS00126
Number of Residues12
DetailsPDEASE_I_1 3'5'-cyclic nucleotide phosphodiesterase domain signature. HDLdHrGfsNsY
ChainResidueDetails
AHIS553-TYR564

Functional Information from SwissProt/UniProt
site_idSWS_FT_FI1
Number of Residues8
DetailsBINDING: BINDING => ECO:0000269|PubMed:18477562, ECO:0007744|PDB:2ZMF
ChainResidueDetails
ACYS552
AGLU596
AGLY630
AGLN649
BCYS552
BGLU596
BGLY630
BGLN649

220113

PDB entries from 2024-05-22

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