FMO DATABASE

FMODB ID: 7KL9K

Calculation Name: 5T8R-C-Xray547

Preferred Name: Bromodomain adjacent to zinc finger domain protein 2A

Target Type: SINGLE PROTEIN

Ligand Name: phosphate ion | zinc ion

Ligand 3-letter code: PO4 | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5T8R

Chain ID: C

ChEMBL ID: CHEMBL3108642

UniProt ID: Q9UIF9

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	53
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-270060.523624
FMO2-HF: Nuclear repulsion	246763.232025
FMO2-HF: Total energy	-23297.291598
FMO2-MP2: Total energy	-23357.567564

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1675:ASN)

Summations of interaction energy for fragment #1(A:1675:ASN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-101.321	-98.989	0.165	-0.78	-1.718	-0.003

Interaction energy analysis for fragmet #1(A:1675:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.891 / q_NPA : 0.931

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

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Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1677	VAL	0	0.104	0.068	2.822	-0.235	1.697	0.168	-0.725	-1.375	-0.003
4	A	1678	THR	0	-0.031	-0.028	4.566	5.248	5.290	-0.001	-0.011	-0.031	0.000
19	A	1693	LEU	0	-0.012	-0.018	3.978	-3.566	-3.407	-0.001	-0.034	-0.125	0.000
24	A	1698	ASP	-1	-0.868	-0.934	4.594	-48.229	-48.030	-0.001	-0.010	-0.187	0.000
5	A	1679	CYS	-1	-0.854	-0.724	8.349	-20.592	-20.592	0.000	0.000	0.000	0.000
6	A	1680	LEU	0	-0.013	-0.018	11.614	0.900	0.900	0.000	0.000	0.000	0.000
7	A	1681	VAL	0	-0.012	0.004	13.610	1.212	1.212	0.000	0.000	0.000	0.000
8	A	1682	CYS	0	-0.050	-0.097	14.747	0.520	0.520	0.000	0.000	0.000	0.000
9	A	1683	ARG	1	0.933	0.966	13.268	19.564	19.564	0.000	0.000	0.000	0.000
10	A	1684	LYS	1	0.945	0.973	12.561	17.280	17.280	0.000	0.000	0.000	0.000
11	A	1685	GLY	0	0.065	0.021	8.861	-0.772	-0.772	0.000	0.000	0.000	0.000
12	A	1686	ASP	-1	-0.914	-0.946	9.551	-21.663	-21.663	0.000	0.000	0.000	0.000
13	A	1687	ASN	0	-0.033	-0.022	11.980	-0.423	-0.423	0.000	0.000	0.000	0.000
14	A	1688	ASP	-1	-0.850	-0.932	8.225	-28.031	-28.031	0.000	0.000	0.000	0.000
15	A	1689	GLU	-1	-0.867	-0.925	10.220	-21.669	-21.669	0.000	0.000	0.000	0.000
16	A	1690	PHE	0	-0.072	-0.032	12.867	1.325	1.325	0.000	0.000	0.000	0.000
17	A	1691	LEU	0	-0.126	-0.064	7.761	1.100	1.100	0.000	0.000	0.000	0.000
18	A	1692	LEU	0	0.025	0.021	10.083	-0.999	-0.999	0.000	0.000	0.000	0.000
20	A	1694	CYS	0	-0.106	0.010	7.923	3.441	3.441	0.000	0.000	0.000	0.000
21	A	1695	ASP	-1	-0.747	-0.879	8.244	-25.512	-25.512	0.000	0.000	0.000	0.000
22	A	1696	GLY	0	0.001	-0.009	10.264	-0.108	-0.108	0.000	0.000	0.000	0.000
23	A	1697	CYS	0	-0.085	-0.039	8.683	0.957	0.957	0.000	0.000	0.000	0.000
25	A	1699	ARG	1	0.856	0.906	5.789	21.651	21.651	0.000	0.000	0.000	0.000
26	A	1700	GLY	0	0.131	0.047	8.555	-0.210	-0.210	0.000	0.000	0.000	0.000
27	A	1701	CYS	0	-0.060	-0.039	9.381	2.439	2.439	0.000	0.000	0.000	0.000
28	A	1702	HIS	1	0.819	0.826	12.682	22.086	22.086	0.000	0.000	0.000	0.000
29	A	1703	ILE	0	0.069	0.042	14.300	0.927	0.927	0.000	0.000	0.000	0.000
30	A	1704	TYR	0	0.055	0.029	16.109	0.890	0.890	0.000	0.000	0.000	0.000
31	A	1705	CYS	0	-0.071	-0.051	16.208	1.157	1.157	0.000	0.000	0.000	0.000
32	A	1706	HIS	0	0.033	0.011	16.396	0.082	0.082	0.000	0.000	0.000	0.000
33	A	1707	ARG	1	0.797	0.895	18.913	14.502	14.502	0.000	0.000	0.000	0.000
34	A	1708	PRO	0	0.080	0.023	22.389	-0.106	-0.106	0.000	0.000	0.000	0.000
35	A	1709	LYS	1	0.897	0.963	21.810	12.083	12.083	0.000	0.000	0.000	0.000
36	A	1710	MET	0	0.015	0.020	17.118	0.127	0.127	0.000	0.000	0.000	0.000
37	A	1711	GLU	-1	-0.946	-0.974	20.992	-11.848	-11.848	0.000	0.000	0.000	0.000
38	A	1712	ALA	0	-0.010	-0.010	19.442	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	1713	VAL	0	-0.003	-0.004	13.074	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	1714	PRO	0	-0.045	-0.030	15.122	0.643	0.643	0.000	0.000	0.000	0.000
41	A	1715	GLU	-1	-0.929	-0.953	15.741	-15.206	-15.206	0.000	0.000	0.000	0.000
42	A	1716	GLY	0	-0.017	-0.007	16.182	-0.394	-0.394	0.000	0.000	0.000	0.000
43	A	1717	ASP	-1	-0.899	-0.941	13.650	-18.215	-18.215	0.000	0.000	0.000	0.000
44	A	1718	TRP	0	-0.051	-0.033	10.856	0.590	0.590	0.000	0.000	0.000	0.000
45	A	1719	PHE	0	0.053	0.008	12.523	-1.645	-1.645	0.000	0.000	0.000	0.000
46	A	1720	CYS	0	-0.066	-0.029	12.576	0.707	0.707	0.000	0.000	0.000	0.000
47	A	1721	THR	0	0.041	-0.009	14.506	0.211	0.211	0.000	0.000	0.000	0.000
48	A	1722	VAL	0	-0.039	-0.021	15.007	0.567	0.567	0.000	0.000	0.000	0.000
49	A	1723	CYS	0	0.026	0.007	13.619	-0.238	-0.238	0.000	0.000	0.000	0.000
50	A	1724	LEU	0	0.024	0.014	16.293	0.728	0.728	0.000	0.000	0.000	0.000
51	A	1725	ALA	0	-0.068	-0.028	19.345	0.730	0.730	0.000	0.000	0.000	0.000
52	A	1726	GLN	0	-0.095	-0.057	16.916	-0.562	-0.562	0.000	0.000	0.000	0.000
53	A	1727	GLN	-1	-0.929	-0.931	20.312	-12.716	-12.716	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1675:ASN)