FMO DATABASE

FMODB ID: 39NZL

Calculation Name: 5UH7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5UH7

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGY7

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	131
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1031887.921939
FMO2-HF: Nuclear repulsion	978013.093187
FMO2-HF: Total energy	-53874.828752
FMO2-MP2: Total energy	-54031.425331

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:24:GLU)

Summations of interaction energy for fragment #1(A:24: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.
87.225	83.678	14.143	-4.678	-5.919	0.003

Interaction energy analysis for fragmet #1(A:24:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.915 / q_NPA : -0.955

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	26	ILE	0	0.000	0.003	1.434	-11.810	-15.341	14.102	-5.498	-5.074	0.005
4	A	27	ILE	0	-0.009	-0.006	3.202	0.180	-0.208	0.038	0.868	-0.518	-0.002
5	A	28	TYR	0	0.005	0.000	3.667	-4.517	-4.145	0.003	-0.048	-0.327	0.000
6	A	29	PHE	0	-0.008	0.000	8.381	0.220	0.220	0.000	0.000	0.000	0.000
7	A	30	ALA	0	0.018	0.008	10.111	0.051	0.051	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.025	-0.002	7.431	0.603	0.603	0.000	0.000	0.000	0.000
9	A	32	TYR	0	0.031	0.016	9.558	-1.463	-1.463	0.000	0.000	0.000	0.000
10	A	33	VAL	0	-0.003	-0.002	10.191	0.922	0.922	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.018	0.030	12.570	-1.569	-1.569	0.000	0.000	0.000	0.000
12	A	35	THR	0	-0.045	-0.027	15.610	0.549	0.549	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.030	-0.025	17.821	-0.223	-0.223	0.000	0.000	0.000	0.000
14	A	37	VAL	0	0.023	0.011	20.278	0.196	0.196	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.873	-0.912	22.957	10.526	10.526	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.928	-0.984	24.172	12.558	12.558	0.000	0.000	0.000	0.000
17	A	40	GLU	-1	-0.922	-0.966	27.260	10.407	10.407	0.000	0.000	0.000	0.000
18	A	41	MET	0	-0.030	-0.010	30.002	-0.234	-0.234	0.000	0.000	0.000	0.000
19	A	42	ARG	1	0.884	0.938	22.522	-13.139	-13.139	0.000	0.000	0.000	0.000
20	A	43	HIS	0	-0.076	-0.036	29.422	-0.193	-0.193	0.000	0.000	0.000	0.000
21	A	44	ASN	0	-0.070	-0.041	31.374	-0.242	-0.242	0.000	0.000	0.000	0.000
22	A	45	GLU	-1	-0.865	-0.927	32.573	8.524	8.524	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.032	0.000	28.792	0.033	0.033	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.025	0.001	32.076	0.052	0.052	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.037	-0.016	35.271	-0.194	-0.194	0.000	0.000	0.000	0.000
26	A	49	LEU	0	0.022	0.005	29.259	0.033	0.033	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.981	-0.994	31.742	9.508	9.508	0.000	0.000	0.000	0.000
28	A	51	ALA	0	-0.033	-0.013	32.675	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.923	-0.970	33.785	8.983	8.983	0.000	0.000	0.000	0.000
30	A	53	MET	0	0.015	0.026	27.340	-0.032	-0.032	0.000	0.000	0.000	0.000
31	A	54	ALA	0	-0.022	-0.016	32.188	0.002	0.002	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.043	-0.021	34.832	-0.203	-0.203	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.812	-0.876	30.501	10.160	10.160	0.000	0.000	0.000	0.000
34	A	57	ARG	1	0.910	0.940	28.761	-10.465	-10.465	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.972	0.997	33.662	-7.641	-7.641	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.003	0.004	36.671	-0.201	-0.201	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.019	0.001	32.034	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	61	GLU	-1	-0.980	-1.009	35.311	8.751	8.751	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.872	-0.934	37.316	7.482	7.482	0.000	0.000	0.000	0.000
40	A	63	GLN	0	-0.078	-0.031	37.780	-0.278	-0.278	0.000	0.000	0.000	0.000
41	A	64	ARG	1	0.866	0.931	35.264	-8.673	-8.673	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.856	-0.937	38.718	7.718	7.718	0.000	0.000	0.000	0.000
43	A	66	GLY	0	-0.003	0.005	41.858	-0.189	-0.189	0.000	0.000	0.000	0.000
44	A	67	GLU	-1	-0.942	-0.983	38.665	7.931	7.931	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.080	-0.045	39.313	-0.095	-0.095	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.893	-0.945	42.903	6.581	6.581	0.000	0.000	0.000	0.000
47	A	70	ALA	0	-0.009	0.008	45.675	-0.162	-0.162	0.000	0.000	0.000	0.000
48	A	71	ARG	1	0.789	0.880	43.127	-7.095	-7.095	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.037	0.007	45.832	-0.087	-0.087	0.000	0.000	0.000	0.000
50	A	73	GLN	0	0.043	0.026	47.766	-0.139	-0.139	0.000	0.000	0.000	0.000
51	A	74	LYS	1	0.891	0.963	47.281	-6.537	-6.537	0.000	0.000	0.000	0.000
52	A	75	LEU	0	-0.062	-0.023	46.828	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.943	-0.965	49.961	5.762	5.762	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.007	-0.014	53.073	-0.117	-0.117	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.881	-0.951	50.554	6.116	6.116	0.000	0.000	0.000	0.000
56	A	79	LEU	0	-0.103	-0.059	51.468	-0.073	-0.073	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.016	0.012	54.962	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	81	GLU	-1	-0.893	-0.931	56.834	5.198	5.198	0.000	0.000	0.000	0.000
59	A	82	LEU	0	-0.032	-0.033	54.036	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-1.028	-1.025	58.210	5.140	5.140	0.000	0.000	0.000	0.000
61	A	84	ALA	0	-0.005	0.008	60.721	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.955	-0.972	59.657	5.226	5.226	0.000	0.000	0.000	0.000
63	A	86	GLY	0	-0.058	-0.018	62.891	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	87	ALA	0	-0.008	0.007	58.167	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.978	0.971	58.700	-5.135	-5.135	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.019	-0.010	56.275	0.081	0.081	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.909	-0.954	53.278	5.826	5.826	0.000	0.000	0.000	0.000
68	A	91	ALA	0	0.023	0.013	52.352	0.143	0.143	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.945	0.978	52.521	-5.286	-5.286	0.000	0.000	0.000	0.000
70	A	93	ARG	1	0.908	0.958	50.072	-5.836	-5.836	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.991	1.006	47.412	-6.304	-6.304	0.000	0.000	0.000	0.000
72	A	95	VAL	0	0.024	0.019	47.299	0.176	0.176	0.000	0.000	0.000	0.000
73	A	96	ARG	1	0.915	0.954	47.729	-6.426	-6.426	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.886	-0.951	44.282	6.971	6.971	0.000	0.000	0.000	0.000
75	A	98	GLY	0	-0.066	-0.036	43.262	0.213	0.213	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.059	0.021	42.892	0.142	0.142	0.000	0.000	0.000	0.000
77	A	100	GLU	-1	-0.877	-0.937	41.326	7.637	7.637	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.880	0.930	38.894	-7.341	-7.341	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.855	-0.919	38.197	7.519	7.519	0.000	0.000	0.000	0.000
80	A	103	MET	0	0.044	0.021	38.824	0.157	0.157	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.884	0.946	36.049	-7.909	-7.909	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.007	0.009	34.271	0.283	0.283	0.000	0.000	0.000	0.000
83	A	106	ILE	0	-0.004	0.016	34.177	0.279	0.279	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.978	0.987	35.169	-7.875	-7.875	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.902	-0.949	30.738	9.846	9.846	0.000	0.000	0.000	0.000
86	A	109	ARG	1	0.821	0.899	30.164	-8.673	-8.673	0.000	0.000	0.000	0.000
87	A	110	ALA	0	0.068	0.043	30.307	0.245	0.245	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.056	-0.021	28.606	-0.231	-0.231	0.000	0.000	0.000	0.000
89	A	112	ARG	1	0.928	0.959	26.028	-10.772	-10.772	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.926	-0.953	26.064	11.502	11.502	0.000	0.000	0.000	0.000
91	A	114	LEU	0	0.002	-0.009	27.631	0.192	0.192	0.000	0.000	0.000	0.000
92	A	115	ASP	-1	-0.831	-0.926	24.099	11.960	11.960	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.849	0.939	21.402	-12.600	-12.600	0.000	0.000	0.000	0.000
94	A	117	LEU	0	0.015	-0.005	23.553	0.412	0.412	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.991	-0.984	25.083	12.535	12.535	0.000	0.000	0.000	0.000
96	A	119	ASP	-1	-0.886	-0.947	20.110	15.398	15.398	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.067	-0.028	20.971	0.667	0.667	0.000	0.000	0.000	0.000
98	A	121	TRP	0	0.024	0.021	22.515	0.324	0.324	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.020	-0.007	21.111	0.083	0.083	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.029	-0.030	17.429	0.693	0.693	0.000	0.000	0.000	0.000
101	A	124	PHE	0	0.031	0.011	19.874	0.321	0.321	0.000	0.000	0.000	0.000
102	A	125	THR	0	-0.019	-0.003	22.452	-0.046	-0.046	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.836	0.924	19.595	-15.518	-15.518	0.000	0.000	0.000	0.000
104	A	127	LEU	0	-0.010	0.023	17.609	0.907	0.907	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.045	0.011	17.794	-0.849	-0.849	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.009	-0.008	16.549	1.187	1.187	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.833	0.900	12.891	-17.530	-17.530	0.000	0.000	0.000	0.000
108	A	131	GLN	0	0.032	0.033	11.634	1.965	1.965	0.000	0.000	0.000	0.000
109	A	132	LEU	0	-0.002	-0.004	6.043	-0.364	-0.364	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.012	0.003	10.192	0.601	0.601	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.013	-0.021	6.979	-0.237	-0.237	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.853	-0.925	9.931	18.928	18.928	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.900	-0.965	13.022	17.208	17.208	0.000	0.000	0.000	0.000
114	A	137	ASN	0	-0.042	-0.020	15.362	-1.064	-1.064	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.019	0.024	15.219	-0.662	-0.662	0.000	0.000	0.000	0.000
116	A	139	TYR	0	0.009	-0.010	15.344	-0.441	-0.441	0.000	0.000	0.000	0.000
117	A	140	ARG	1	0.964	0.959	17.363	-13.477	-13.477	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.847	-0.912	20.389	11.752	11.752	0.000	0.000	0.000	0.000
119	A	142	LEU	0	-0.021	-0.015	18.104	-0.435	-0.435	0.000	0.000	0.000	0.000
120	A	143	VAL	0	-0.044	-0.014	20.556	-0.376	-0.376	0.000	0.000	0.000	0.000
121	A	144	ASP	-1	-0.942	-0.972	23.121	11.623	11.623	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.732	0.846	25.099	-11.657	-11.657	0.000	0.000	0.000	0.000
123	A	146	TYR	0	0.009	-0.010	24.195	-0.176	-0.176	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.050	0.026	24.394	0.408	0.408	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.934	-0.953	25.480	10.963	10.963	0.000	0.000	0.000	0.000
126	A	149	TYR	0	-0.017	-0.016	25.697	-0.030	-0.030	0.000	0.000	0.000	0.000
127	A	150	PHE	0	-0.052	-0.028	19.122	0.620	0.620	0.000	0.000	0.000	0.000
128	A	151	THR	0	-0.011	0.006	20.895	-0.448	-0.448	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.038	0.010	17.417	0.622	0.622	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.050	-0.017	15.845	-0.795	-0.795	0.000	0.000	0.000	0.000
131	A	154	MET	0	-0.017	0.005	11.873	2.019	2.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:24:GLU)