FMO DATABASE

FMODB ID: R4VG8

Calculation Name: 4J32-B-Xray547

Preferred Name:

Target Type:

Ligand Name: citrate anion | 2-ethoxyethanol

Ligand 3-letter code: FLC | ETX

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4J32

Chain ID: B

ChEMBL ID:

UniProt ID: Q8ZRL5

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	100
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-773649.378493
FMO2-HF: Nuclear repulsion	732596.008248
FMO2-HF: Total energy	-41053.370245
FMO2-MP2: Total energy	-41173.198299

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(B:27:GLN)

Summations of interaction energy for fragment #1(B:27:GLN)

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.
-35.714	-33.077	0.211	-1.355	-1.493	-0.009

Interaction energy analysis for fragmet #1(B:27:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.830 / q_NPA : 0.900

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

Sort

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	B	29	ALA	0	0.009	0.007	2.966	-5.517	-2.880	0.211	-1.355	-1.493	-0.009
4	B	30	LEU	0	0.011	-0.009	5.501	1.726	1.726	0.000	0.000	0.000	0.000
5	B	31	THR	0	0.008	-0.003	8.191	2.112	2.112	0.000	0.000	0.000	0.000
6	B	32	THR	0	0.008	0.007	9.594	2.467	2.467	0.000	0.000	0.000	0.000
7	B	33	GLN	0	-0.046	-0.021	8.351	2.420	2.420	0.000	0.000	0.000	0.000
8	B	34	TYR	0	-0.019	0.012	11.413	1.421	1.421	0.000	0.000	0.000	0.000
9	B	35	SER	0	0.004	-0.028	15.287	0.742	0.742	0.000	0.000	0.000	0.000
10	B	36	GLN	0	0.021	-0.010	19.034	0.062	0.062	0.000	0.000	0.000	0.000
11	B	37	SER	0	-0.068	-0.035	21.325	0.297	0.297	0.000	0.000	0.000	0.000
12	B	38	GLU	-1	-0.826	-0.887	17.436	-16.156	-16.156	0.000	0.000	0.000	0.000
13	B	39	LEU	0	0.008	0.017	15.395	-0.261	-0.261	0.000	0.000	0.000	0.000
14	B	40	LEU	0	0.027	0.011	18.315	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	41	LYS	1	0.913	0.963	20.644	12.964	12.964	0.000	0.000	0.000	0.000
16	B	42	ASN	0	-0.007	0.006	15.053	0.660	0.660	0.000	0.000	0.000	0.000
17	B	43	TRP	0	0.018	0.028	17.690	-0.151	-0.151	0.000	0.000	0.000	0.000
18	B	44	ALA	0	0.004	0.003	19.379	0.220	0.220	0.000	0.000	0.000	0.000
19	B	45	LEU	0	-0.004	0.000	17.177	0.342	0.342	0.000	0.000	0.000	0.000
20	B	46	SER	0	-0.025	-0.034	16.291	0.226	0.226	0.000	0.000	0.000	0.000
21	B	47	HIS	0	0.006	-0.020	18.386	-0.210	-0.210	0.000	0.000	0.000	0.000
22	B	48	CYS	0	-0.009	-0.004	21.625	0.752	0.752	0.000	0.000	0.000	0.000
23	B	49	LEU	0	-0.006	-0.016	18.328	0.414	0.414	0.000	0.000	0.000	0.000
24	B	50	ALA	0	0.014	0.009	20.538	0.177	0.177	0.000	0.000	0.000	0.000
25	B	51	LEU	0	-0.104	-0.023	22.111	0.522	0.522	0.000	0.000	0.000	0.000
26	B	52	VAL	0	-0.017	-0.017	24.396	0.318	0.318	0.000	0.000	0.000	0.000
27	B	53	TYR	0	-0.035	-0.012	19.918	0.177	0.177	0.000	0.000	0.000	0.000
28	B	54	LYS	1	0.962	0.966	24.806	10.220	10.220	0.000	0.000	0.000	0.000
29	B	55	ASP	-1	-0.842	-0.920	20.918	-14.002	-14.002	0.000	0.000	0.000	0.000
30	B	56	ASP	-1	-0.835	-0.928	22.169	-12.664	-12.664	0.000	0.000	0.000	0.000
31	B	57	VAL	0	-0.042	-0.009	16.614	-0.516	-0.516	0.000	0.000	0.000	0.000
32	B	58	VAL	0	0.006	-0.002	17.485	-0.855	-0.855	0.000	0.000	0.000	0.000
33	B	59	LYS	1	0.823	0.909	18.279	11.868	11.868	0.000	0.000	0.000	0.000
34	B	60	ASN	0	-0.051	-0.039	18.227	0.133	0.133	0.000	0.000	0.000	0.000
35	B	61	ASP	-1	-0.909	-0.932	12.508	-23.290	-23.290	0.000	0.000	0.000	0.000
36	B	62	ALA	0	0.013	0.003	14.938	-0.631	-0.631	0.000	0.000	0.000	0.000
37	B	63	ARG	1	0.953	0.967	17.160	13.425	13.425	0.000	0.000	0.000	0.000
38	B	64	ALA	0	0.000	0.020	13.474	0.130	0.130	0.000	0.000	0.000	0.000
39	B	65	THR	0	-0.012	-0.003	12.563	-1.143	-1.143	0.000	0.000	0.000	0.000
40	B	66	ALA	0	0.008	0.004	13.822	-0.093	-0.093	0.000	0.000	0.000	0.000
41	B	67	SER	0	-0.095	-0.068	15.482	0.227	0.227	0.000	0.000	0.000	0.000
42	B	68	ALA	0	0.025	0.010	12.220	0.232	0.232	0.000	0.000	0.000	0.000
43	B	69	TYR	0	-0.012	-0.028	12.293	-0.648	-0.648	0.000	0.000	0.000	0.000
44	B	70	LEU	0	-0.035	-0.010	16.261	0.804	0.804	0.000	0.000	0.000	0.000
45	B	71	GLU	-1	-0.938	-0.950	15.834	-16.597	-16.597	0.000	0.000	0.000	0.000
46	B	72	TYR	0	-0.021	-0.018	12.464	-0.126	-0.126	0.000	0.000	0.000	0.000
47	B	73	GLY	0	0.005	0.018	17.855	0.444	0.444	0.000	0.000	0.000	0.000
48	B	74	LYS	1	0.882	0.923	21.154	14.093	14.093	0.000	0.000	0.000	0.000
49	B	75	GLN	0	-0.050	-0.033	24.061	0.063	0.063	0.000	0.000	0.000	0.000
50	B	76	SER	0	0.015	-0.004	26.575	-0.254	-0.254	0.000	0.000	0.000	0.000
51	B	77	VAL	0	-0.016	-0.016	26.619	-0.195	-0.195	0.000	0.000	0.000	0.000
52	B	78	GLU	-1	-0.828	-0.927	28.471	-10.114	-10.114	0.000	0.000	0.000	0.000
53	B	79	ILE	0	-0.047	-0.017	26.517	0.129	0.129	0.000	0.000	0.000	0.000
54	B	80	TYR	0	0.004	-0.010	21.675	-0.013	-0.013	0.000	0.000	0.000	0.000
55	B	81	HIS	0	0.002	0.006	26.738	0.128	0.128	0.000	0.000	0.000	0.000
56	B	82	GLU	-1	-0.900	-0.945	29.969	-9.130	-9.130	0.000	0.000	0.000	0.000
57	B	83	ILE	0	-0.050	-0.032	24.629	0.050	0.050	0.000	0.000	0.000	0.000
58	B	84	ASP	-1	-0.778	-0.856	27.592	-10.937	-10.937	0.000	0.000	0.000	0.000
59	B	85	GLU	-1	-0.906	-0.949	28.626	-9.030	-9.030	0.000	0.000	0.000	0.000
60	B	86	ILE	0	-0.052	-0.032	30.083	0.169	0.169	0.000	0.000	0.000	0.000
61	B	87	ALA	0	0.025	0.014	26.969	0.062	0.062	0.000	0.000	0.000	0.000
62	B	88	LYS	1	0.821	0.897	28.793	10.385	10.385	0.000	0.000	0.000	0.000
63	B	89	LYS	1	0.809	0.896	31.773	9.046	9.046	0.000	0.000	0.000	0.000
64	B	90	TYR	0	-0.026	-0.038	29.555	0.169	0.169	0.000	0.000	0.000	0.000
65	B	91	SER	0	-0.020	-0.041	28.297	0.131	0.131	0.000	0.000	0.000	0.000
66	B	92	GLY	0	-0.023	-0.003	30.090	0.030	0.030	0.000	0.000	0.000	0.000
67	B	93	LEU	0	-0.032	0.001	32.837	0.341	0.341	0.000	0.000	0.000	0.000
68	B	94	LYS	1	0.905	0.942	33.760	8.562	8.562	0.000	0.000	0.000	0.000
69	B	95	TYR	0	-0.062	-0.055	30.476	0.306	0.306	0.000	0.000	0.000	0.000
70	B	96	ASN	0	-0.001	-0.009	34.682	0.050	0.050	0.000	0.000	0.000	0.000
71	B	97	GLY	0	0.032	0.012	35.615	-0.074	-0.074	0.000	0.000	0.000	0.000
72	B	98	SER	0	-0.026	-0.009	36.628	0.041	0.041	0.000	0.000	0.000	0.000
73	B	99	ILE	0	0.000	0.003	31.106	0.059	0.059	0.000	0.000	0.000	0.000
74	B	100	SER	0	-0.012	-0.006	34.085	-0.014	-0.014	0.000	0.000	0.000	0.000
75	B	101	SER	0	0.014	-0.002	29.258	-0.385	-0.385	0.000	0.000	0.000	0.000
76	B	102	ASP	-1	-0.871	-0.915	30.605	-9.452	-9.452	0.000	0.000	0.000	0.000
77	B	103	PHE	0	-0.004	-0.031	28.854	-0.040	-0.040	0.000	0.000	0.000	0.000
78	B	104	ASN	0	0.027	0.010	26.762	0.075	0.075	0.000	0.000	0.000	0.000
79	B	105	THR	0	0.060	0.027	21.750	-0.014	-0.014	0.000	0.000	0.000	0.000
80	B	106	MET	0	-0.008	0.010	24.425	-0.151	-0.151	0.000	0.000	0.000	0.000
81	B	107	LYS	1	0.878	0.965	26.775	10.025	10.025	0.000	0.000	0.000	0.000
82	B	109	ILE	0	0.000	0.008	22.333	-0.313	-0.313	0.000	0.000	0.000	0.000
83	B	110	ASP	-1	-0.808	-0.882	24.507	-10.403	-10.403	0.000	0.000	0.000	0.000
84	B	111	PHE	0	-0.008	-0.003	24.888	0.083	0.083	0.000	0.000	0.000	0.000
85	B	112	ILE	0	-0.004	-0.003	21.032	0.063	0.063	0.000	0.000	0.000	0.000
86	B	113	HIS	0	-0.084	-0.049	24.644	-0.142	-0.142	0.000	0.000	0.000	0.000
87	B	114	ASP	-1	-0.771	-0.845	27.628	-9.335	-9.335	0.000	0.000	0.000	0.000
88	B	115	ARG	1	0.957	0.972	29.766	8.426	8.426	0.000	0.000	0.000	0.000
89	B	116	GLU	-1	-0.844	-0.899	32.487	-8.828	-8.828	0.000	0.000	0.000	0.000
90	B	117	LEU	0	0.036	0.020	25.096	-0.014	-0.014	0.000	0.000	0.000	0.000
91	B	118	ASN	0	-0.033	-0.034	26.524	-0.481	-0.481	0.000	0.000	0.000	0.000
92	B	119	GLU	-1	-0.875	-0.933	28.973	-9.332	-9.332	0.000	0.000	0.000	0.000
93	B	120	LEU	0	-0.048	-0.004	29.318	0.151	0.151	0.000	0.000	0.000	0.000
94	B	121	ILE	0	0.034	0.015	24.261	0.007	0.007	0.000	0.000	0.000	0.000
95	B	122	LYS	1	0.801	0.899	27.952	9.421	9.421	0.000	0.000	0.000	0.000
96	B	123	ARG	1	0.931	0.951	30.028	9.190	9.190	0.000	0.000	0.000	0.000
97	B	124	ARG	1	0.774	0.882	25.468	11.987	11.987	0.000	0.000	0.000	0.000
98	B	125	VAL	0	0.054	0.035	30.687	0.052	0.052	0.000	0.000	0.000	0.000
99	B	126	GLU	-1	-0.819	-0.883	28.225	-10.446	-10.446	0.000	0.000	0.000	0.000
100	B	127	LYS	0	0.040	0.040	25.564	-2.540	-2.540	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:27:GLN)