FMO DATABASE

FMODB ID: 5QNGZ

Calculation Name: 4U7U-O-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4U7U

Chain ID: O

ChEMBL ID:

UniProt ID: Q46898

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	156
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1667245.790956
FMO2-HF: Nuclear repulsion	1602686.991276
FMO2-HF: Total energy	-64558.79968
FMO2-MP2: Total energy	-64745.853333

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(O:4:GLU)

Summations of interaction energy for fragment #1(O:4:GLU)

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.
-49.394	-38.887	0.927	-5.436	-5.996	0.008

Interaction energy analysis for fragmet #1(O:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.122 / q_NPA : -0.070

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	O	6	ASP	-1	-0.815	-0.901	3.421	12.155	14.143	0.025	-0.766	-1.248	-0.002
50	O	53	ARG	1	0.937	0.973	4.601	17.281	17.386	-0.001	-0.002	-0.101	0.000
51	O	54	HIS	0	-0.052	-0.040	2.907	-18.233	-15.226	0.263	-1.779	-1.490	-0.022
132	O	135	ARG	1	0.978	0.999	2.750	-46.819	-41.528	0.642	-2.884	-3.049	0.032
133	O	136	MET	0	-0.050	-0.015	5.614	-2.984	-2.951	-0.001	0.000	-0.032	0.000
135	O	138	THR	0	-0.031	-0.027	4.559	-2.255	-2.172	-0.001	-0.005	-0.076	0.000
4	O	7	ALA	0	0.043	0.018	5.825	-1.329	-1.329	0.000	0.000	0.000	0.000
5	O	8	MET	0	0.054	0.020	7.287	-1.308	-1.308	0.000	0.000	0.000	0.000
6	O	9	ALA	0	-0.076	-0.033	9.687	-0.736	-0.736	0.000	0.000	0.000	0.000
7	O	10	LEU	0	0.038	0.028	9.544	-0.243	-0.243	0.000	0.000	0.000	0.000
8	O	11	TYR	0	-0.044	-0.041	11.362	-0.080	-0.080	0.000	0.000	0.000	0.000
9	O	12	ARG	1	0.960	0.980	12.309	-1.154	-1.154	0.000	0.000	0.000	0.000
10	O	13	ALA	0	0.019	0.013	14.573	-0.152	-0.152	0.000	0.000	0.000	0.000
11	O	14	TRP	0	0.007	0.005	15.466	-0.199	-0.199	0.000	0.000	0.000	0.000
12	O	15	GLN	0	-0.031	-0.024	17.306	-0.130	-0.130	0.000	0.000	0.000	0.000
13	O	16	GLN	0	-0.024	-0.020	19.196	0.016	0.016	0.000	0.000	0.000	0.000
14	O	17	LEU	0	-0.030	0.018	19.154	-0.127	-0.127	0.000	0.000	0.000	0.000
15	O	18	ASP	-1	-0.773	-0.858	21.401	-0.346	-0.346	0.000	0.000	0.000	0.000
16	O	19	ASN	0	0.054	-0.008	24.539	0.059	0.059	0.000	0.000	0.000	0.000
17	O	20	GLY	0	0.006	0.026	26.868	0.042	0.042	0.000	0.000	0.000	0.000
18	O	21	SER	0	0.009	-0.035	22.804	0.020	0.020	0.000	0.000	0.000	0.000
19	O	22	CYS	0	-0.066	-0.013	21.558	0.052	0.052	0.000	0.000	0.000	0.000
20	O	23	ALA	0	0.028	-0.001	23.283	0.066	0.066	0.000	0.000	0.000	0.000
21	O	24	GLN	0	-0.021	-0.013	25.226	0.001	0.001	0.000	0.000	0.000	0.000
22	O	25	ILE	0	0.013	0.001	18.928	0.004	0.004	0.000	0.000	0.000	0.000
23	O	26	ARG	1	0.855	0.925	22.293	-0.399	-0.399	0.000	0.000	0.000	0.000
24	O	27	ARG	1	0.876	0.944	23.900	0.051	0.051	0.000	0.000	0.000	0.000
25	O	28	VAL	0	0.005	0.042	21.062	0.008	0.008	0.000	0.000	0.000	0.000
26	O	29	SER	0	-0.103	-0.071	24.573	0.158	0.158	0.000	0.000	0.000	0.000
27	O	30	GLU	-1	-0.840	-0.936	22.329	-0.096	-0.096	0.000	0.000	0.000	0.000
28	O	31	PRO	0	-0.031	-0.032	17.276	-0.087	-0.087	0.000	0.000	0.000	0.000
29	O	32	ASP	-1	-0.756	-0.882	19.104	-1.204	-1.204	0.000	0.000	0.000	0.000
30	O	33	GLU	-1	-0.780	-0.870	20.701	-0.332	-0.332	0.000	0.000	0.000	0.000
31	O	34	LEU	0	-0.080	-0.045	16.597	-0.014	-0.014	0.000	0.000	0.000	0.000
32	O	35	ARG	1	0.783	0.905	16.100	1.564	1.564	0.000	0.000	0.000	0.000
33	O	36	ASP	-1	-0.816	-0.890	20.732	-1.038	-1.038	0.000	0.000	0.000	0.000
34	O	37	ILE	0	-0.063	-0.018	22.165	0.070	0.070	0.000	0.000	0.000	0.000
35	O	38	PRO	0	0.035	0.001	21.669	-0.141	-0.141	0.000	0.000	0.000	0.000
36	O	39	ALA	0	-0.014	-0.028	21.278	-0.164	-0.164	0.000	0.000	0.000	0.000
37	O	40	PHE	0	0.038	0.020	14.253	0.013	0.013	0.000	0.000	0.000	0.000
38	O	41	TYR	0	-0.020	-0.024	16.593	-0.321	-0.321	0.000	0.000	0.000	0.000
39	O	42	ARG	1	0.908	0.958	16.093	0.678	0.678	0.000	0.000	0.000	0.000
40	O	43	LEU	0	-0.045	-0.005	14.770	0.047	0.047	0.000	0.000	0.000	0.000
41	O	44	VAL	0	-0.005	-0.019	11.944	-0.129	-0.129	0.000	0.000	0.000	0.000
42	O	45	GLN	0	-0.010	0.001	11.294	-0.734	-0.734	0.000	0.000	0.000	0.000
43	O	46	PRO	0	-0.044	-0.023	11.402	-1.053	-1.053	0.000	0.000	0.000	0.000
44	O	47	PHE	0	-0.032	-0.017	8.156	-0.225	-0.225	0.000	0.000	0.000	0.000
45	O	48	GLY	0	0.017	0.016	6.982	-2.893	-2.893	0.000	0.000	0.000	0.000
46	O	49	TRP	0	0.033	0.006	8.053	-0.983	-0.983	0.000	0.000	0.000	0.000
47	O	50	GLU	-1	-0.818	-0.920	10.575	-5.023	-5.023	0.000	0.000	0.000	0.000
48	O	51	ASN	0	-0.061	-0.017	7.358	0.449	0.449	0.000	0.000	0.000	0.000
49	O	52	PRO	0	0.060	0.009	9.379	-0.244	-0.244	0.000	0.000	0.000	0.000
52	O	55	GLN	0	0.075	0.046	7.194	2.070	2.070	0.000	0.000	0.000	0.000
53	O	56	GLN	0	0.039	0.013	10.802	0.879	0.879	0.000	0.000	0.000	0.000
54	O	57	ALA	0	0.003	0.012	7.227	0.803	0.803	0.000	0.000	0.000	0.000
55	O	58	LEU	0	0.020	0.006	8.188	1.296	1.296	0.000	0.000	0.000	0.000
56	O	59	LEU	0	0.008	0.020	10.313	0.621	0.621	0.000	0.000	0.000	0.000
57	O	60	ARG	1	0.872	0.930	11.210	-0.562	-0.562	0.000	0.000	0.000	0.000
58	O	61	MET	0	-0.029	-0.007	5.296	0.085	0.085	0.000	0.000	0.000	0.000
59	O	62	VAL	0	0.056	0.018	11.554	0.241	0.241	0.000	0.000	0.000	0.000
60	O	63	PHE	0	0.024	0.029	14.468	0.142	0.142	0.000	0.000	0.000	0.000
61	O	64	CYS	0	-0.055	-0.014	14.351	0.171	0.171	0.000	0.000	0.000	0.000
62	O	65	LEU	0	0.012	0.002	12.880	0.036	0.036	0.000	0.000	0.000	0.000
63	O	66	SER	0	-0.045	-0.025	16.853	-0.090	-0.090	0.000	0.000	0.000	0.000
64	O	67	ALA	0	0.027	0.010	19.764	-0.092	-0.092	0.000	0.000	0.000	0.000
65	O	68	GLY	0	0.004	-0.027	20.972	-0.115	-0.115	0.000	0.000	0.000	0.000
66	O	69	LYS	1	0.817	0.906	20.862	-0.159	-0.159	0.000	0.000	0.000	0.000
67	O	70	ASN	0	0.008	0.000	20.346	0.257	0.257	0.000	0.000	0.000	0.000
68	O	71	VAL	0	0.016	0.034	21.315	0.025	0.025	0.000	0.000	0.000	0.000
69	O	72	ILE	0	0.004	0.000	15.294	0.137	0.137	0.000	0.000	0.000	0.000
70	O	73	ARG	1	0.947	1.002	18.519	-1.563	-1.563	0.000	0.000	0.000	0.000
71	O	74	HIS	0	0.053	0.018	12.334	0.290	0.290	0.000	0.000	0.000	0.000
72	O	75	GLN	0	-0.033	-0.020	16.166	-0.629	-0.629	0.000	0.000	0.000	0.000
73	O	76	ASP	-1	-0.915	-0.958	12.783	6.290	6.290	0.000	0.000	0.000	0.000
74	O	77	LYS	1	0.871	0.933	11.700	-7.420	-7.420	0.000	0.000	0.000	0.000
75	O	78	LYS	1	1.021	1.012	16.098	-2.642	-2.642	0.000	0.000	0.000	0.000
76	O	79	SER	0	-0.025	-0.025	16.396	0.323	0.323	0.000	0.000	0.000	0.000
77	O	80	GLU	-1	-0.938	-0.952	17.725	2.304	2.304	0.000	0.000	0.000	0.000
78	O	81	GLN	0	-0.060	-0.027	17.059	-0.358	-0.358	0.000	0.000	0.000	0.000
79	O	82	THR	0	0.031	0.006	14.303	0.260	0.260	0.000	0.000	0.000	0.000
80	O	83	THR	0	-0.017	-0.002	11.726	1.199	1.199	0.000	0.000	0.000	0.000
81	O	84	GLY	0	0.081	0.043	12.441	-0.747	-0.747	0.000	0.000	0.000	0.000
82	O	85	ILE	0	-0.016	-0.005	14.108	-0.078	-0.078	0.000	0.000	0.000	0.000
83	O	86	SER	0	0.006	-0.031	13.758	0.235	0.235	0.000	0.000	0.000	0.000
84	O	87	LEU	0	0.063	0.017	14.399	-0.481	-0.481	0.000	0.000	0.000	0.000
85	O	88	GLY	0	0.016	0.010	16.225	-0.371	-0.371	0.000	0.000	0.000	0.000
86	O	89	ARG	1	0.937	0.971	17.765	-3.523	-3.523	0.000	0.000	0.000	0.000
87	O	90	ALA	0	0.022	0.013	18.457	-0.235	-0.235	0.000	0.000	0.000	0.000
88	O	91	LEU	0	-0.035	-0.025	19.871	-0.268	-0.268	0.000	0.000	0.000	0.000
89	O	92	ALA	0	0.006	0.024	22.235	-0.199	-0.199	0.000	0.000	0.000	0.000
90	O	93	ASN	0	0.008	-0.013	21.955	-0.215	-0.215	0.000	0.000	0.000	0.000
91	O	94	SER	0	-0.075	-0.036	24.351	-0.160	-0.160	0.000	0.000	0.000	0.000
92	O	95	GLY	0	0.034	0.023	26.046	-0.114	-0.114	0.000	0.000	0.000	0.000
93	O	96	ARG	1	0.846	0.921	27.578	-1.283	-1.283	0.000	0.000	0.000	0.000
94	O	97	ILE	0	-0.047	-0.017	24.474	-0.085	-0.085	0.000	0.000	0.000	0.000
95	O	98	ASN	0	0.036	0.017	27.724	0.024	0.024	0.000	0.000	0.000	0.000
96	O	99	GLU	-1	-0.826	-0.923	27.217	1.266	1.266	0.000	0.000	0.000	0.000
97	O	100	ARG	1	0.973	0.983	27.330	-0.730	-0.730	0.000	0.000	0.000	0.000
98	O	101	ARG	1	0.897	0.937	26.627	-0.868	-0.868	0.000	0.000	0.000	0.000
99	O	102	ILE	0	0.047	0.032	21.831	0.001	0.001	0.000	0.000	0.000	0.000
100	O	103	PHE	0	0.001	-0.001	23.900	0.006	0.006	0.000	0.000	0.000	0.000
101	O	104	GLN	0	-0.008	-0.014	25.984	-0.024	-0.024	0.000	0.000	0.000	0.000
102	O	105	LEU	0	0.007	0.027	19.850	-0.053	-0.053	0.000	0.000	0.000	0.000
103	O	106	ILE	0	-0.021	-0.017	20.067	-0.034	-0.034	0.000	0.000	0.000	0.000
104	O	107	ARG	1	0.866	0.926	22.047	-0.892	-0.892	0.000	0.000	0.000	0.000
105	O	108	ALA	0	-0.014	0.023	23.590	-0.110	-0.110	0.000	0.000	0.000	0.000
106	O	109	ASP	-1	-0.852	-0.926	22.964	0.481	0.481	0.000	0.000	0.000	0.000
107	O	110	ARG	0	-0.048	-0.020	15.566	0.072	0.072	0.000	0.000	0.000	0.000
108	O	111	THR	0	0.045	0.024	19.877	0.077	0.077	0.000	0.000	0.000	0.000
109	O	112	ALA	0	0.018	0.005	21.942	0.050	0.050	0.000	0.000	0.000	0.000
110	O	113	ASP	-1	-0.813	-0.896	18.725	1.158	1.158	0.000	0.000	0.000	0.000
111	O	114	MET	0	0.024	0.015	15.194	0.243	0.243	0.000	0.000	0.000	0.000
112	O	115	VAL	0	0.044	0.025	19.271	0.083	0.083	0.000	0.000	0.000	0.000
113	O	116	GLN	0	-0.084	-0.046	22.719	0.061	0.061	0.000	0.000	0.000	0.000
114	O	117	LEU	0	0.021	0.009	16.091	0.052	0.052	0.000	0.000	0.000	0.000
115	O	118	ARG	1	0.865	0.921	20.311	-0.318	-0.318	0.000	0.000	0.000	0.000
116	O	119	ARG	1	0.957	0.987	21.241	-0.573	-0.573	0.000	0.000	0.000	0.000
117	O	120	LEU	0	-0.016	-0.006	22.221	-0.004	-0.004	0.000	0.000	0.000	0.000
118	O	121	LEU	0	-0.002	0.001	17.320	0.076	0.076	0.000	0.000	0.000	0.000
119	O	122	THR	0	-0.039	-0.037	21.625	-0.023	-0.023	0.000	0.000	0.000	0.000
120	O	123	HIS	0	-0.056	-0.008	24.594	-0.075	-0.075	0.000	0.000	0.000	0.000
121	O	124	ALA	0	-0.011	-0.013	23.004	-0.023	-0.023	0.000	0.000	0.000	0.000
122	O	125	GLU	-1	-0.908	-0.944	23.068	1.116	1.116	0.000	0.000	0.000	0.000
123	O	126	PRO	0	-0.015	0.005	18.846	0.053	0.053	0.000	0.000	0.000	0.000
124	O	127	VAL	0	0.018	0.005	19.546	0.070	0.070	0.000	0.000	0.000	0.000
125	O	128	LEU	0	-0.059	-0.037	13.711	0.041	0.041	0.000	0.000	0.000	0.000
126	O	129	ASP	-1	-0.820	-0.911	10.142	8.986	8.986	0.000	0.000	0.000	0.000
127	O	130	TRP	0	0.020	-0.012	9.915	0.866	0.866	0.000	0.000	0.000	0.000
128	O	131	PRO	0	0.009	-0.012	6.590	0.841	0.841	0.000	0.000	0.000	0.000
129	O	132	LEU	0	-0.063	-0.016	6.226	3.972	3.972	0.000	0.000	0.000	0.000
130	O	133	MET	0	0.005	0.012	8.335	0.150	0.150	0.000	0.000	0.000	0.000
131	O	134	ALA	0	0.025	0.012	6.520	-0.807	-0.807	0.000	0.000	0.000	0.000
134	O	137	LEU	0	0.006	-0.016	9.349	-1.339	-1.339	0.000	0.000	0.000	0.000
136	O	139	TRP	0	-0.037	-0.014	5.406	-3.784	-3.784	0.000	0.000	0.000	0.000
137	O	140	TRP	0	-0.040	-0.035	9.664	-0.759	-0.759	0.000	0.000	0.000	0.000
138	O	141	GLY	0	0.083	0.049	12.987	-0.721	-0.721	0.000	0.000	0.000	0.000
139	O	142	LYS	1	0.947	0.947	15.353	-0.992	-0.992	0.000	0.000	0.000	0.000
140	O	143	ARG	1	0.953	0.984	15.671	-2.934	-2.934	0.000	0.000	0.000	0.000
141	O	144	GLU	-1	-0.867	-0.919	11.323	4.159	4.159	0.000	0.000	0.000	0.000
142	O	145	ARG	1	0.818	0.902	14.245	-1.355	-1.355	0.000	0.000	0.000	0.000
143	O	146	GLN	0	-0.028	-0.026	17.569	-0.018	-0.018	0.000	0.000	0.000	0.000
144	O	147	GLN	0	0.003	0.009	14.599	-0.105	-0.105	0.000	0.000	0.000	0.000
145	O	148	LEU	0	-0.009	0.002	16.588	-0.006	-0.006	0.000	0.000	0.000	0.000
146	O	149	LEU	0	0.000	-0.014	17.898	-0.130	-0.130	0.000	0.000	0.000	0.000
147	O	150	GLU	-1	-0.870	-0.925	19.695	2.679	2.679	0.000	0.000	0.000	0.000
148	O	151	ASP	-1	-0.776	-0.867	16.434	3.879	3.879	0.000	0.000	0.000	0.000
149	O	152	PHE	0	-0.039	0.004	20.072	-0.110	-0.110	0.000	0.000	0.000	0.000
150	O	153	VAL	0	0.016	0.012	22.510	-0.109	-0.109	0.000	0.000	0.000	0.000
151	O	154	LEU	0	0.000	-0.005	22.524	-0.107	-0.107	0.000	0.000	0.000	0.000
152	O	155	THR	0	-0.086	-0.057	21.928	0.031	0.031	0.000	0.000	0.000	0.000
153	O	156	THR	0	-0.046	-0.049	24.577	-0.102	-0.102	0.000	0.000	0.000	0.000
154	O	157	ASN	0	-0.035	-0.012	27.641	-0.148	-0.148	0.000	0.000	0.000	0.000
155	O	158	LYS	1	0.874	0.960	26.198	-1.761	-1.761	0.000	0.000	0.000	0.000
156	O	159	ASN	-1	-0.924	-0.947	26.083	1.293	1.293	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(O:4:GLU)