FMO DATABASE

FMODB ID: 2MVLR

Calculation Name: 4PUX-A-Xray547

Preferred Name:

Target Type:

Ligand Name: citric acid | 1,2-ethanediol | chloride ion

Ligand 3-letter code: CIT | EDO | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4PUX

Chain ID: A

ChEMBL ID:

UniProt ID: B0VAD0

Base Structure: X-ray

Registration Date: 2025-10-05

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	157
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1424070.376418
FMO2-HF: Nuclear repulsion	1363844.100755
FMO2-HF: Total energy	-60226.275663
FMO2-MP2: Total energy	-60405.091327

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:22:GLN)

Summations of interaction energy for fragment #1(A:22: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.
9.203	13.708	0.076	-1.996	-2.584	-0.013

Interaction energy analysis for fragmet #1(A:22:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.902

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	A	24	ASN	0	0.011	0.029	3.148	-0.355	4.152	0.077	-1.988	-2.596	-0.013
4	A	25	PRO	0	0.033	0.026	4.994	-1.808	-1.810	-0.001	-0.008	0.012	0.000
5	A	26	PRO	0	0.021	0.009	8.557	-1.527	-1.527	0.000	0.000	0.000	0.000
6	A	27	PRO	0	-0.036	-0.017	9.679	1.327	1.327	0.000	0.000	0.000	0.000
7	A	28	ILE	0	0.019	0.009	12.255	0.647	0.647	0.000	0.000	0.000	0.000
8	A	29	GLN	0	-0.024	-0.013	15.302	1.335	1.335	0.000	0.000	0.000	0.000
9	A	30	LEU	0	-0.016	-0.008	18.638	0.306	0.306	0.000	0.000	0.000	0.000
10	A	31	GLU	-1	-0.848	-0.911	22.424	-12.942	-12.942	0.000	0.000	0.000	0.000
11	A	32	PRO	0	-0.043	-0.030	24.527	0.236	0.236	0.000	0.000	0.000	0.000
12	A	33	LEU	0	-0.032	0.007	28.321	0.072	0.072	0.000	0.000	0.000	0.000
13	A	34	ALA	0	0.016	-0.018	30.251	0.254	0.254	0.000	0.000	0.000	0.000
14	A	35	LYS	1	0.833	0.919	33.625	8.379	8.379	0.000	0.000	0.000	0.000
15	A	36	PHE	0	0.067	0.020	33.864	0.197	0.197	0.000	0.000	0.000	0.000
16	A	37	SER	0	-0.066	-0.050	38.089	0.062	0.062	0.000	0.000	0.000	0.000
17	A	38	VAL	0	0.015	0.020	40.146	0.115	0.115	0.000	0.000	0.000	0.000
18	A	39	ASP	-1	-0.868	-0.942	42.961	-6.706	-6.706	0.000	0.000	0.000	0.000
19	A	40	LEU	0	-0.026	-0.028	43.833	-0.049	-0.049	0.000	0.000	0.000	0.000
20	A	41	ASN	0	-0.035	-0.009	47.923	0.126	0.126	0.000	0.000	0.000	0.000
21	A	42	ALA	0	0.018	0.000	51.452	0.136	0.136	0.000	0.000	0.000	0.000
22	A	43	PRO	0	-0.042	-0.029	52.425	-0.057	-0.057	0.000	0.000	0.000	0.000
23	A	44	VAL	0	-0.018	-0.006	49.089	-0.101	-0.101	0.000	0.000	0.000	0.000
24	A	45	TRP	0	0.022	0.013	50.822	0.091	0.091	0.000	0.000	0.000	0.000
25	A	46	GLU	-1	-0.795	-0.876	50.178	-6.557	-6.557	0.000	0.000	0.000	0.000
26	A	47	LEU	0	-0.003	-0.010	49.774	0.111	0.111	0.000	0.000	0.000	0.000
27	A	48	GLY	0	0.015	0.024	51.425	0.068	0.068	0.000	0.000	0.000	0.000
28	A	49	THR	0	-0.036	-0.034	48.463	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	50	THR	0	0.018	0.015	47.430	0.063	0.063	0.000	0.000	0.000	0.000
30	A	51	SER	0	-0.012	-0.006	45.550	-0.056	-0.056	0.000	0.000	0.000	0.000
31	A	52	ASP	-1	-0.871	-0.937	45.274	-6.683	-6.683	0.000	0.000	0.000	0.000
32	A	53	ALA	0	-0.048	-0.019	41.422	-0.080	-0.080	0.000	0.000	0.000	0.000
33	A	54	GLY	0	-0.016	-0.010	42.378	-0.144	-0.144	0.000	0.000	0.000	0.000
34	A	55	LYS	1	0.910	0.955	45.045	6.455	6.455	0.000	0.000	0.000	0.000
35	A	56	ARG	1	0.923	0.971	42.183	7.114	7.114	0.000	0.000	0.000	0.000
36	A	57	ARG	1	0.735	0.823	45.430	6.889	6.889	0.000	0.000	0.000	0.000
37	A	58	ILE	0	0.007	0.007	45.677	-0.165	-0.165	0.000	0.000	0.000	0.000
38	A	59	ILE	0	-0.032	-0.016	44.056	0.181	0.181	0.000	0.000	0.000	0.000
39	A	60	PRO	0	0.015	0.007	45.976	-0.173	-0.173	0.000	0.000	0.000	0.000
40	A	61	ILE	0	-0.022	-0.003	41.948	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	62	THR	0	0.011	0.001	46.272	0.055	0.055	0.000	0.000	0.000	0.000
42	A	63	GLY	0	0.002	0.000	47.025	0.137	0.137	0.000	0.000	0.000	0.000
43	A	64	GLY	0	0.065	0.044	44.520	-0.140	-0.140	0.000	0.000	0.000	0.000
44	A	65	THR	0	-0.066	-0.035	43.006	0.017	0.017	0.000	0.000	0.000	0.000
45	A	66	PHE	0	-0.002	-0.008	37.429	-0.156	-0.156	0.000	0.000	0.000	0.000
46	A	67	GLU	-1	-0.815	-0.901	38.282	-7.961	-7.961	0.000	0.000	0.000	0.000
47	A	68	GLY	0	0.063	0.020	34.525	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	69	LYS	1	0.907	0.975	28.992	10.729	10.729	0.000	0.000	0.000	0.000
49	A	70	SER	0	-0.006	-0.013	30.004	0.241	0.241	0.000	0.000	0.000	0.000
50	A	71	LEU	0	0.018	0.013	32.876	0.096	0.096	0.000	0.000	0.000	0.000
51	A	72	LYS	1	0.874	0.946	35.152	8.427	8.427	0.000	0.000	0.000	0.000
52	A	73	GLY	0	0.045	0.018	38.771	0.013	0.013	0.000	0.000	0.000	0.000
53	A	74	ARG	1	0.813	0.891	41.788	6.743	6.743	0.000	0.000	0.000	0.000
54	A	75	ILE	0	-0.016	-0.003	40.680	-0.139	-0.139	0.000	0.000	0.000	0.000
55	A	76	LEU	0	-0.030	-0.014	43.809	0.210	0.210	0.000	0.000	0.000	0.000
56	A	77	ASN	0	-0.011	-0.009	46.504	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	78	ASN	0	-0.014	-0.022	44.839	-0.051	-0.051	0.000	0.000	0.000	0.000
58	A	79	GLY	0	0.032	0.032	44.760	-0.150	-0.150	0.000	0.000	0.000	0.000
59	A	80	ALA	0	0.003	-0.008	43.872	0.171	0.171	0.000	0.000	0.000	0.000
60	A	81	ASP	-1	-0.764	-0.890	40.393	-8.116	-8.116	0.000	0.000	0.000	0.000
61	A	82	TRP	0	-0.044	-0.020	41.614	0.245	0.245	0.000	0.000	0.000	0.000
62	A	83	GLN	0	0.002	0.000	41.104	0.026	0.026	0.000	0.000	0.000	0.000
63	A	84	ILE	0	0.002	0.006	40.240	0.192	0.192	0.000	0.000	0.000	0.000
64	A	85	VAL	0	-0.034	-0.019	41.265	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	86	ASP	-1	-0.759	-0.878	40.329	-7.492	-7.492	0.000	0.000	0.000	0.000
66	A	87	SER	0	-0.045	-0.031	43.020	0.082	0.082	0.000	0.000	0.000	0.000
67	A	88	LYS	1	0.903	0.947	40.262	7.519	7.519	0.000	0.000	0.000	0.000
68	A	89	GLY	0	-0.012	0.010	41.568	-0.058	-0.058	0.000	0.000	0.000	0.000
69	A	90	LEU	0	-0.042	-0.017	35.198	-0.144	-0.144	0.000	0.000	0.000	0.000
70	A	91	ALA	0	-0.028	-0.013	39.057	0.161	0.161	0.000	0.000	0.000	0.000
71	A	92	ILE	0	0.011	-0.008	35.585	-0.289	-0.289	0.000	0.000	0.000	0.000
72	A	93	ILE	0	-0.050	-0.022	35.805	0.253	0.253	0.000	0.000	0.000	0.000
73	A	94	ASP	-1	-0.868	-0.946	35.950	-8.921	-8.921	0.000	0.000	0.000	0.000
74	A	95	THR	0	0.015	-0.007	37.266	0.289	0.289	0.000	0.000	0.000	0.000
75	A	96	ARG	1	0.939	0.969	38.050	7.777	7.777	0.000	0.000	0.000	0.000
76	A	97	TYR	0	0.044	0.028	37.837	0.200	0.200	0.000	0.000	0.000	0.000
77	A	98	LEU	0	0.017	0.014	40.585	-0.189	-0.189	0.000	0.000	0.000	0.000
78	A	99	LEU	0	-0.042	-0.011	37.008	0.123	0.123	0.000	0.000	0.000	0.000
79	A	100	GLU	-1	-0.792	-0.883	41.366	-6.859	-6.859	0.000	0.000	0.000	0.000
80	A	101	THR	0	-0.030	-0.038	38.061	0.032	0.032	0.000	0.000	0.000	0.000
81	A	102	ASP	-1	-0.881	-0.949	40.457	-7.778	-7.778	0.000	0.000	0.000	0.000
82	A	103	ASP	-1	-0.823	-0.860	39.622	-8.051	-8.051	0.000	0.000	0.000	0.000
83	A	104	GLY	0	0.006	0.007	42.927	0.027	0.027	0.000	0.000	0.000	0.000
84	A	105	ALA	0	-0.040	-0.017	39.489	0.038	0.038	0.000	0.000	0.000	0.000
85	A	106	LEU	0	0.015	0.006	41.127	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	107	ILE	0	-0.029	-0.011	35.393	-0.223	-0.223	0.000	0.000	0.000	0.000
87	A	108	TYR	0	-0.017	0.007	38.021	0.216	0.216	0.000	0.000	0.000	0.000
88	A	109	LEU	0	-0.003	0.001	34.205	-0.311	-0.311	0.000	0.000	0.000	0.000
89	A	110	GLN	0	0.010	0.004	34.377	0.332	0.332	0.000	0.000	0.000	0.000
90	A	111	THR	0	-0.013	0.010	33.410	-0.230	-0.230	0.000	0.000	0.000	0.000
91	A	112	LYS	1	0.922	0.974	31.891	9.362	9.362	0.000	0.000	0.000	0.000
92	A	113	GLY	0	0.012	0.014	31.568	-0.407	-0.407	0.000	0.000	0.000	0.000
93	A	114	TYR	0	0.017	0.014	29.990	0.173	0.173	0.000	0.000	0.000	0.000
94	A	115	ARG	1	0.895	0.958	34.346	7.682	7.682	0.000	0.000	0.000	0.000
95	A	116	HIS	0	0.023	0.016	33.360	0.000	0.000	0.000	0.000	0.000	0.000
96	A	117	GLY	0	0.018	0.008	37.534	-0.040	-0.040	0.000	0.000	0.000	0.000
97	A	118	SER	0	-0.013	-0.014	35.649	-0.229	-0.229	0.000	0.000	0.000	0.000
98	A	119	ALA	0	0.060	0.014	33.925	0.201	0.201	0.000	0.000	0.000	0.000
99	A	120	GLU	-1	-0.769	-0.869	35.984	-7.711	-7.711	0.000	0.000	0.000	0.000
100	A	121	THR	0	0.022	0.014	37.931	0.214	0.214	0.000	0.000	0.000	0.000
101	A	122	LEU	0	-0.011	-0.007	37.797	0.210	0.210	0.000	0.000	0.000	0.000
102	A	123	LYS	1	0.873	0.926	38.126	7.910	7.910	0.000	0.000	0.000	0.000
103	A	124	GLN	0	-0.047	-0.026	40.763	0.195	0.195	0.000	0.000	0.000	0.000
104	A	125	LEU	0	0.041	0.020	43.623	0.148	0.148	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.027	-0.007	42.940	0.152	0.152	0.000	0.000	0.000	0.000
106	A	127	GLN	0	-0.044	-0.015	42.274	0.078	0.078	0.000	0.000	0.000	0.000
107	A	128	GLY	0	0.012	0.012	46.232	0.102	0.102	0.000	0.000	0.000	0.000
108	A	129	LYS	1	0.824	0.911	44.618	6.893	6.893	0.000	0.000	0.000	0.000
109	A	130	ASP	-1	-0.844	-0.930	47.604	-6.288	-6.288	0.000	0.000	0.000	0.000
110	A	131	VAL	0	-0.114	-0.059	43.419	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	132	ASP	-1	-0.884	-0.911	46.678	-6.369	-6.369	0.000	0.000	0.000	0.000
112	A	133	PRO	0	-0.032	-0.024	42.879	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	134	LYS	1	0.952	0.966	43.331	6.738	6.738	0.000	0.000	0.000	0.000
114	A	135	ASN	0	0.018	0.016	38.073	-0.130	-0.130	0.000	0.000	0.000	0.000
115	A	136	TYR	0	-0.004	-0.025	38.004	0.072	0.072	0.000	0.000	0.000	0.000
116	A	137	TYR	0	0.004	0.021	28.549	-0.227	-0.227	0.000	0.000	0.000	0.000
117	A	138	PHE	0	0.003	-0.015	34.112	0.194	0.194	0.000	0.000	0.000	0.000
118	A	139	LYS	1	0.885	0.941	28.978	9.999	9.999	0.000	0.000	0.000	0.000
119	A	140	ILE	0	-0.025	-0.002	31.059	0.190	0.190	0.000	0.000	0.000	0.000
120	A	141	THR	0	0.018	0.008	26.761	-0.331	-0.331	0.000	0.000	0.000	0.000
121	A	142	MET	0	-0.032	-0.025	28.860	0.391	0.391	0.000	0.000	0.000	0.000
122	A	143	GLN	0	0.017	0.017	29.204	-0.476	-0.476	0.000	0.000	0.000	0.000
123	A	144	PHE	0	0.034	-0.002	29.659	0.414	0.414	0.000	0.000	0.000	0.000
124	A	145	GLU	-1	-0.908	-0.952	32.752	-9.162	-9.162	0.000	0.000	0.000	0.000
125	A	146	THR	0	-0.018	-0.032	34.393	0.308	0.308	0.000	0.000	0.000	0.000
126	A	147	SER	0	0.016	0.016	35.561	-0.253	-0.253	0.000	0.000	0.000	0.000
127	A	148	SER	0	0.028	0.024	37.261	-0.017	-0.017	0.000	0.000	0.000	0.000
128	A	149	PRO	0	0.051	0.007	34.374	-0.279	-0.279	0.000	0.000	0.000	0.000
129	A	150	LYS	1	0.858	0.943	32.937	8.244	8.244	0.000	0.000	0.000	0.000
130	A	151	TYR	0	-0.028	-0.061	32.597	-0.319	-0.319	0.000	0.000	0.000	0.000
131	A	152	SER	0	-0.022	-0.005	31.753	-0.311	-0.311	0.000	0.000	0.000	0.000
132	A	153	TRP	0	0.041	0.018	25.795	-0.235	-0.235	0.000	0.000	0.000	0.000
133	A	154	LEU	0	-0.013	0.007	27.347	-0.434	-0.434	0.000	0.000	0.000	0.000
134	A	155	ASN	0	-0.015	-0.016	29.434	0.077	0.077	0.000	0.000	0.000	0.000
135	A	156	GLN	0	-0.073	-0.032	24.832	-0.349	-0.349	0.000	0.000	0.000	0.000
136	A	157	THR	0	-0.017	-0.008	23.471	-0.784	-0.784	0.000	0.000	0.000	0.000
137	A	158	VAL	0	-0.004	0.008	22.143	0.497	0.497	0.000	0.000	0.000	0.000
138	A	159	ALA	0	0.047	0.020	24.465	-0.229	-0.229	0.000	0.000	0.000	0.000
139	A	160	VAL	0	-0.020	-0.012	25.069	0.169	0.169	0.000	0.000	0.000	0.000
140	A	161	GLY	0	0.043	0.026	27.824	0.117	0.117	0.000	0.000	0.000	0.000
141	A	162	SER	0	-0.046	-0.018	30.291	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	163	ALA	0	0.018	0.006	32.021	0.140	0.140	0.000	0.000	0.000	0.000
143	A	164	MET	0	-0.008	-0.012	35.703	0.056	0.056	0.000	0.000	0.000	0.000
144	A	165	ARG	1	0.925	0.961	39.116	7.149	7.149	0.000	0.000	0.000	0.000
145	A	166	LEU	0	0.030	0.014	42.568	0.003	0.003	0.000	0.000	0.000	0.000
146	A	167	GLY	0	0.025	0.016	45.439	0.096	0.096	0.000	0.000	0.000	0.000
147	A	168	LYS	1	0.897	0.949	47.486	6.056	6.056	0.000	0.000	0.000	0.000
148	A	169	ALA	0	0.108	0.065	45.169	0.009	0.009	0.000	0.000	0.000	0.000
149	A	170	VAL	0	-0.070	-0.038	39.117	-0.050	-0.050	0.000	0.000	0.000	0.000
150	A	171	ILE	0	0.011	0.020	38.798	-0.048	-0.048	0.000	0.000	0.000	0.000
151	A	172	TYR	0	-0.019	-0.039	33.730	-0.191	-0.191	0.000	0.000	0.000	0.000
152	A	173	ASP	-1	-0.825	-0.871	32.288	-9.056	-9.056	0.000	0.000	0.000	0.000
153	A	174	ALA	0	0.012	-0.011	30.885	-0.229	-0.229	0.000	0.000	0.000	0.000
154	A	175	TYR	0	-0.032	-0.016	25.740	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	176	THR	0	0.031	0.015	24.582	0.189	0.189	0.000	0.000	0.000	0.000
156	A	177	LEU	0	-0.054	-0.041	19.720	-0.170	-0.170	0.000	0.000	0.000	0.000
157	A	178	LYS	0	-0.016	-0.003	16.925	-3.859	-3.859	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:22:GLN)