Structure of PDB 6v0x Chain A Binding Site BS01

Receptor Information

>6v0x Chain A (length=99) Species: 9606 (Homo sapiens)

STPIQQLLEHFLRQLQRKDPHGFFAFPVTDAIAPGYSMIIKHPMDFGTMK
DKIVANEYKSVTEFKADFKLMCDNAMTYNRPDTVYYKLAKKILHAGFKM

Ligand information

• Ligand ID: B49
• InChI: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-
• InChIKey: WINHZLLDWRZWRT-ATVHPVEESA-N
• SMILES:
  CACTVS 3.370: CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C/2C(=O)Nc3ccc(F)cc/23)c1C
  OpenEye OEToolkits 1.7.2: CCN(CC)CCNC(=O)c1c(c([nH]c1C)/C=C\2/c3cc(ccc3NC2=O)F)C
  OpenEye OEToolkits 1.7.2: CCN(CC)CCNC(=O)c1c(c([nH]c1C)C=C2c3cc(ccc3NC2=O)F)C
  ACDLabs 12.01: O=C(NCCN(CC)CC)c1c(c(nc1C)/C=C3/c2cc(F)ccc2NC3=O)C
  CACTVS 3.370: CCN(CC)CCNC(=O)c1c(C)[nH]c(C=C2C(=O)Nc3ccc(F)cc23)c1C
• Formula: C22 H27 F N4 O2
• Name: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbo xamide;
  SUNITINIB
• ChEMBL: CHEMBL535
• DrugBank: DB01268
• ZINC: ZINC000003964325
• PDB chain: 6v0x Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 6v0x Structural Basis of Inhibitor Selectivity in the BRD7/9 Subfamily of Bromodomains.
• Resolution: 1.5 Å
• Binding residue (original residue number in PDB): F160 F161 V165 I169 Y173 N216 Y222
• Binding residue (residue number reindexed from 1): F23 F24 V28 I32 Y36 N79 Y85
• Annotation score: 1
• Binding affinity: MOAD: Kd=277uM
  BindingDB: Kd=17000nM

External links

• PDB: RCSB:6v0x, PDBe:6v0x, PDBj:6v0x
• PDBsum: 6v0x
• PubMed: 32091206
• UniProt: Q9H8M2|BRD9_HUMAN Bromodomain-containing protein 9 (Gene Name=BRD9)