FMO DATABASE

FMODB ID: 94Y72

Calculation Name: 5UH7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

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

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	-1035626.212012
FMO2-HF: Nuclear repulsion	981750.185074
FMO2-HF: Total energy	-53876.026938
FMO2-MP2: Total energy	-54032.726564

3D Structure

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.
63.399	69.749	12.537	-8.809	-10.079	0.078

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 : -0.834 / q_NPA : -0.911

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	26	ILE	0	-0.037	-0.014	1.878	-35.090	-30.781	11.823	-7.880	-8.253	0.086
4	A	27	ILE	0	-0.020	-0.006	2.734	-3.437	-1.836	0.712	-0.868	-1.445	-0.008
5	A	28	TYR	0	0.020	0.012	3.501	-5.795	-5.355	0.002	-0.061	-0.381	0.000
6	A	29	PHE	0	-0.039	-0.017	7.996	-0.067	-0.067	0.000	0.000	0.000	0.000
7	A	30	ALA	0	0.000	0.002	9.395	-0.068	-0.068	0.000	0.000	0.000	0.000
8	A	31	ALA	0	-0.008	-0.003	7.647	0.973	0.973	0.000	0.000	0.000	0.000
9	A	32	TYR	0	-0.029	-0.038	9.591	-1.434	-1.434	0.000	0.000	0.000	0.000
10	A	33	VAL	0	-0.022	-0.001	10.228	0.775	0.775	0.000	0.000	0.000	0.000
11	A	34	ILE	0	0.038	0.030	12.461	-1.601	-1.601	0.000	0.000	0.000	0.000
12	A	35	THR	0	-0.059	-0.049	15.634	0.530	0.530	0.000	0.000	0.000	0.000
13	A	36	SER	0	-0.026	-0.022	17.848	-0.297	-0.297	0.000	0.000	0.000	0.000
14	A	37	VAL	0	0.003	-0.007	20.295	0.377	0.377	0.000	0.000	0.000	0.000
15	A	38	ASP	-1	-0.884	-0.922	22.998	10.536	10.536	0.000	0.000	0.000	0.000
16	A	39	GLU	-1	-0.828	-0.899	24.045	12.857	12.857	0.000	0.000	0.000	0.000
17	A	40	GLU	-1	-0.932	-0.967	27.602	10.258	10.258	0.000	0.000	0.000	0.000
18	A	41	MET	0	-0.044	-0.019	29.807	-0.238	-0.238	0.000	0.000	0.000	0.000
19	A	42	ARG	1	0.768	0.852	22.067	-13.515	-13.515	0.000	0.000	0.000	0.000
20	A	43	HIS	0	-0.062	-0.045	29.115	-0.183	-0.183	0.000	0.000	0.000	0.000
21	A	44	ASN	0	-0.060	-0.035	31.587	-0.249	-0.249	0.000	0.000	0.000	0.000
22	A	45	GLU	-1	-0.824	-0.884	32.690	8.513	8.513	0.000	0.000	0.000	0.000
23	A	46	LEU	0	-0.039	0.001	28.481	0.072	0.072	0.000	0.000	0.000	0.000
24	A	47	SER	0	0.026	-0.007	31.980	0.083	0.083	0.000	0.000	0.000	0.000
25	A	48	THR	0	-0.087	-0.051	35.024	-0.201	-0.201	0.000	0.000	0.000	0.000
26	A	49	LEU	0	0.055	0.025	29.007	0.044	0.044	0.000	0.000	0.000	0.000
27	A	50	GLU	-1	-0.976	-0.980	31.501	10.147	10.147	0.000	0.000	0.000	0.000
28	A	51	ALA	0	-0.023	-0.011	32.429	-0.050	-0.050	0.000	0.000	0.000	0.000
29	A	52	GLU	-1	-0.916	-0.967	33.472	9.138	9.138	0.000	0.000	0.000	0.000
30	A	53	MET	0	0.012	0.024	27.574	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	54	ALA	0	-0.031	-0.020	31.849	0.020	0.020	0.000	0.000	0.000	0.000
32	A	55	VAL	0	-0.045	-0.027	34.489	-0.168	-0.168	0.000	0.000	0.000	0.000
33	A	56	GLU	-1	-0.826	-0.889	30.221	10.669	10.669	0.000	0.000	0.000	0.000
34	A	57	ARG	1	0.847	0.895	28.484	-10.961	-10.961	0.000	0.000	0.000	0.000
35	A	58	LYS	1	0.844	0.897	33.392	-7.998	-7.998	0.000	0.000	0.000	0.000
36	A	59	ALA	0	0.010	0.013	36.539	-0.213	-0.213	0.000	0.000	0.000	0.000
37	A	60	VAL	0	-0.009	-0.002	32.153	-0.148	-0.148	0.000	0.000	0.000	0.000
38	A	61	GLU	-1	-0.878	-0.922	35.505	8.916	8.916	0.000	0.000	0.000	0.000
39	A	62	ASP	-1	-0.824	-0.895	37.613	7.663	7.663	0.000	0.000	0.000	0.000
40	A	63	GLN	0	-0.082	-0.046	37.635	-0.306	-0.306	0.000	0.000	0.000	0.000
41	A	64	ARG	1	0.720	0.817	35.291	-8.892	-8.892	0.000	0.000	0.000	0.000
42	A	65	ASP	-1	-0.794	-0.882	38.603	8.026	8.026	0.000	0.000	0.000	0.000
43	A	66	GLY	0	0.018	0.016	41.904	-0.216	-0.216	0.000	0.000	0.000	0.000
44	A	67	GLU	-1	-0.888	-0.943	38.561	8.240	8.240	0.000	0.000	0.000	0.000
45	A	68	LEU	0	-0.089	-0.044	39.583	-0.116	-0.116	0.000	0.000	0.000	0.000
46	A	69	GLU	-1	-0.869	-0.924	43.001	6.570	6.570	0.000	0.000	0.000	0.000
47	A	70	ALA	0	0.009	0.014	45.301	-0.163	-0.163	0.000	0.000	0.000	0.000
48	A	71	ARG	1	0.716	0.829	43.210	-7.158	-7.158	0.000	0.000	0.000	0.000
49	A	72	ALA	0	0.032	0.002	45.793	-0.096	-0.096	0.000	0.000	0.000	0.000
50	A	73	GLN	0	-0.009	-0.013	47.760	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	74	LYS	1	0.819	0.902	47.510	-6.698	-6.698	0.000	0.000	0.000	0.000
52	A	75	LEU	0	-0.049	-0.022	46.846	-0.069	-0.069	0.000	0.000	0.000	0.000
53	A	76	GLU	-1	-0.960	-0.975	49.945	5.854	5.854	0.000	0.000	0.000	0.000
54	A	77	ALA	0	0.031	0.012	53.274	-0.125	-0.125	0.000	0.000	0.000	0.000
55	A	78	ASP	-1	-0.807	-0.898	49.659	6.389	6.389	0.000	0.000	0.000	0.000
56	A	79	LEU	0	-0.082	-0.056	51.373	-0.065	-0.065	0.000	0.000	0.000	0.000
57	A	80	ALA	0	0.007	0.012	54.772	-0.098	-0.098	0.000	0.000	0.000	0.000
58	A	81	GLU	-1	-0.885	-0.939	56.932	5.284	5.284	0.000	0.000	0.000	0.000
59	A	82	LEU	0	-0.052	-0.030	53.771	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	83	GLU	-1	-0.883	-0.910	58.078	5.252	5.252	0.000	0.000	0.000	0.000
61	A	84	ALA	0	-0.009	0.003	60.850	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	85	GLU	-1	-0.972	-0.989	58.941	5.362	5.362	0.000	0.000	0.000	0.000
63	A	86	GLY	0	-0.040	-0.010	62.659	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	87	ALA	0	-0.015	0.005	58.243	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	88	LYS	1	0.963	0.971	58.353	-5.298	-5.298	0.000	0.000	0.000	0.000
66	A	89	ALA	0	0.039	0.004	56.296	0.086	0.086	0.000	0.000	0.000	0.000
67	A	90	ASP	-1	-0.925	-0.963	53.299	5.890	5.890	0.000	0.000	0.000	0.000
68	A	91	ALA	0	0.037	0.013	52.181	0.160	0.160	0.000	0.000	0.000	0.000
69	A	92	ARG	1	0.840	0.897	52.214	-5.364	-5.364	0.000	0.000	0.000	0.000
70	A	93	ARG	1	0.912	0.960	49.841	-5.977	-5.977	0.000	0.000	0.000	0.000
71	A	94	LYS	1	0.964	0.980	47.596	-6.401	-6.401	0.000	0.000	0.000	0.000
72	A	95	VAL	0	0.033	0.024	47.276	0.177	0.177	0.000	0.000	0.000	0.000
73	A	96	ARG	1	0.863	0.904	47.577	-6.629	-6.629	0.000	0.000	0.000	0.000
74	A	97	ASP	-1	-0.833	-0.901	44.337	7.134	7.134	0.000	0.000	0.000	0.000
75	A	98	GLY	0	-0.043	-0.007	43.098	0.234	0.234	0.000	0.000	0.000	0.000
76	A	99	GLY	0	0.112	0.050	42.696	0.186	0.186	0.000	0.000	0.000	0.000
77	A	100	GLU	-1	-0.722	-0.819	41.144	8.032	8.032	0.000	0.000	0.000	0.000
78	A	101	ARG	1	0.851	0.919	39.010	-7.511	-7.511	0.000	0.000	0.000	0.000
79	A	102	GLU	-1	-0.860	-0.898	38.108	7.631	7.631	0.000	0.000	0.000	0.000
80	A	103	MET	0	0.024	0.015	38.707	0.151	0.151	0.000	0.000	0.000	0.000
81	A	104	ARG	1	0.816	0.889	36.042	-8.116	-8.116	0.000	0.000	0.000	0.000
82	A	105	GLN	0	0.021	0.008	34.169	0.297	0.297	0.000	0.000	0.000	0.000
83	A	106	ILE	0	-0.018	0.008	34.248	0.266	0.266	0.000	0.000	0.000	0.000
84	A	107	ARG	1	0.878	0.919	35.335	-8.014	-8.014	0.000	0.000	0.000	0.000
85	A	108	ASP	-1	-0.860	-0.947	30.869	10.053	10.053	0.000	0.000	0.000	0.000
86	A	109	ARG	1	0.813	0.907	30.211	-8.923	-8.923	0.000	0.000	0.000	0.000
87	A	110	ALA	0	0.057	0.037	30.476	0.271	0.271	0.000	0.000	0.000	0.000
88	A	111	GLN	0	-0.063	-0.041	28.724	-0.221	-0.221	0.000	0.000	0.000	0.000
89	A	112	ARG	1	0.902	0.948	25.780	-11.228	-11.228	0.000	0.000	0.000	0.000
90	A	113	GLU	-1	-0.829	-0.894	25.950	12.472	12.472	0.000	0.000	0.000	0.000
91	A	114	LEU	0	0.006	0.006	27.738	0.180	0.180	0.000	0.000	0.000	0.000
92	A	115	ASP	-1	-0.838	-0.920	24.364	12.300	12.300	0.000	0.000	0.000	0.000
93	A	116	ARG	1	0.786	0.871	22.546	-12.592	-12.592	0.000	0.000	0.000	0.000
94	A	117	LEU	0	0.003	-0.002	23.599	0.412	0.412	0.000	0.000	0.000	0.000
95	A	118	GLU	-1	-0.873	-0.910	25.034	11.734	11.734	0.000	0.000	0.000	0.000
96	A	119	ASP	-1	-0.907	-0.960	20.043	16.535	16.535	0.000	0.000	0.000	0.000
97	A	120	ILE	0	-0.054	-0.012	20.840	0.671	0.671	0.000	0.000	0.000	0.000
98	A	121	TRP	0	0.026	0.021	22.528	0.332	0.332	0.000	0.000	0.000	0.000
99	A	122	SER	0	-0.024	-0.004	20.813	0.107	0.107	0.000	0.000	0.000	0.000
100	A	123	THR	0	-0.029	-0.046	17.110	0.683	0.683	0.000	0.000	0.000	0.000
101	A	124	PHE	0	0.031	0.015	19.736	0.292	0.292	0.000	0.000	0.000	0.000
102	A	125	THR	0	0.005	0.001	22.374	-0.032	-0.032	0.000	0.000	0.000	0.000
103	A	126	LYS	1	0.823	0.921	20.010	-15.518	-15.518	0.000	0.000	0.000	0.000
104	A	127	LEU	0	0.014	0.042	17.410	1.010	1.010	0.000	0.000	0.000	0.000
105	A	128	ALA	0	0.026	0.001	17.602	-0.863	-0.863	0.000	0.000	0.000	0.000
106	A	129	PRO	0	0.011	0.008	16.555	1.188	1.188	0.000	0.000	0.000	0.000
107	A	130	LYS	1	0.863	0.906	13.214	-17.925	-17.925	0.000	0.000	0.000	0.000
108	A	131	GLN	0	-0.012	0.011	11.741	2.116	2.116	0.000	0.000	0.000	0.000
109	A	132	LEU	0	0.001	-0.004	5.916	-0.224	-0.224	0.000	0.000	0.000	0.000
110	A	133	ILE	0	0.016	0.017	9.843	1.503	1.503	0.000	0.000	0.000	0.000
111	A	134	VAL	0	-0.009	-0.019	6.823	0.332	0.332	0.000	0.000	0.000	0.000
112	A	135	ASP	-1	-0.812	-0.908	9.971	19.615	19.615	0.000	0.000	0.000	0.000
113	A	136	GLU	-1	-0.841	-0.916	13.172	18.792	18.792	0.000	0.000	0.000	0.000
114	A	137	ASN	0	-0.042	-0.018	15.250	-1.646	-1.646	0.000	0.000	0.000	0.000
115	A	138	LEU	0	0.017	0.011	15.501	-0.753	-0.753	0.000	0.000	0.000	0.000
116	A	139	TYR	0	0.001	-0.008	15.463	-0.462	-0.462	0.000	0.000	0.000	0.000
117	A	140	ARG	1	0.754	0.847	17.572	-13.824	-13.824	0.000	0.000	0.000	0.000
118	A	141	GLU	-1	-0.775	-0.857	20.592	12.079	12.079	0.000	0.000	0.000	0.000
119	A	142	LEU	0	0.002	-0.004	18.102	-0.505	-0.505	0.000	0.000	0.000	0.000
120	A	143	VAL	0	-0.027	-0.021	20.500	-0.485	-0.485	0.000	0.000	0.000	0.000
121	A	144	ASP	-1	-0.855	-0.915	23.159	11.812	11.812	0.000	0.000	0.000	0.000
122	A	145	ARG	1	0.718	0.839	25.073	-12.218	-12.218	0.000	0.000	0.000	0.000
123	A	146	TYR	0	0.042	0.012	24.004	-0.121	-0.121	0.000	0.000	0.000	0.000
124	A	147	GLY	0	0.024	0.021	24.106	0.271	0.271	0.000	0.000	0.000	0.000
125	A	148	GLU	-1	-0.950	-0.976	25.166	10.962	10.962	0.000	0.000	0.000	0.000
126	A	149	TYR	0	0.001	0.005	25.665	-0.023	-0.023	0.000	0.000	0.000	0.000
127	A	150	PHE	0	-0.044	-0.024	19.052	0.540	0.540	0.000	0.000	0.000	0.000
128	A	151	THR	0	-0.024	-0.006	20.968	-0.489	-0.489	0.000	0.000	0.000	0.000
129	A	152	GLY	0	0.064	0.024	17.041	0.660	0.660	0.000	0.000	0.000	0.000
130	A	153	ALA	0	-0.061	-0.018	15.490	-0.945	-0.945	0.000	0.000	0.000	0.000
131	A	154	MET	0	-0.017	0.008	11.098	2.153	2.153	0.000	0.000	0.000	0.000

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