FMO DATABASE

FMODB ID: 4347N

Calculation Name: 5H9K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H9K

Chain ID: A

ChEMBL ID:

UniProt ID: Q7YT09

Base Structure: X-ray

Registration Date: 2023-06-20

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1441325.039567
FMO2-HF: Nuclear repulsion	1381418.20594
FMO2-HF: Total energy	-59906.833627
FMO2-MP2: Total energy	-60077.402644

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:3:VAL)

Summations of interaction energy for fragment #1(A:3:VAL)

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.
-8.208	1.488	4.685	-5.176	-9.203	-0.014

Interaction energy analysis for fragmet #1(A:3:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.032

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	5	SER	0	-0.002	-0.009	2.900	-3.057	0.564	0.150	-1.903	-1.869	0.002
4	A	6	ILE	0	-0.018	-0.003	3.011	-0.391	0.798	0.306	-0.642	-0.853	-0.006
5	A	7	PRO	0	0.006	0.012	5.368	-0.096	-0.058	-0.001	0.000	-0.036	0.000
6	A	8	THR	0	0.030	0.016	7.765	-0.103	-0.103	0.000	0.000	0.000	0.000
7	A	9	GLY	0	0.069	0.037	11.295	0.062	0.062	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.076	-0.012	9.307	-0.050	-0.050	0.000	0.000	0.000	0.000
9	A	11	ASN	0	0.037	0.017	11.474	-0.075	-0.075	0.000	0.000	0.000	0.000
10	A	12	ALA	0	0.060	0.006	10.621	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.041	-0.016	11.657	-0.053	-0.053	0.000	0.000	0.000	0.000
12	A	14	SER	0	0.026	0.004	14.552	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.010	0.012	15.491	0.035	0.035	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.864	0.936	17.035	0.172	0.172	0.000	0.000	0.000	0.000
15	A	17	ILE	0	-0.025	0.004	12.381	0.032	0.032	0.000	0.000	0.000	0.000
16	A	18	MET	0	-0.029	0.023	16.544	0.001	0.001	0.000	0.000	0.000	0.000
17	A	19	SER	0	0.007	0.001	17.074	-0.036	-0.036	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.014	-0.006	18.586	0.021	0.021	0.000	0.000	0.000	0.000
19	A	21	PHE	0	0.002	-0.006	12.813	0.033	0.033	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.813	-0.912	16.023	-0.188	-0.188	0.000	0.000	0.000	0.000
21	A	23	ALA	0	0.024	-0.003	13.352	0.031	0.031	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.021	0.001	15.299	0.051	0.051	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.924	0.967	17.882	0.132	0.132	0.000	0.000	0.000	0.000
24	A	26	PHE	0	0.013	0.012	15.198	0.015	0.015	0.000	0.000	0.000	0.000
25	A	27	PHE	0	-0.046	-0.034	11.951	0.026	0.026	0.000	0.000	0.000	0.000
26	A	28	THR	0	0.044	0.018	17.187	0.021	0.021	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.018	0.020	20.903	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	30	ASP	-1	-0.788	-0.878	21.415	0.066	0.066	0.000	0.000	0.000	0.000
29	A	31	TRP	0	-0.044	-0.020	19.644	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.011	-0.001	22.416	0.018	0.018	0.000	0.000	0.000	0.000
31	A	33	LEU	0	-0.027	-0.009	19.790	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	34	THR	0	0.014	-0.006	23.139	0.004	0.004	0.000	0.000	0.000	0.000
33	A	35	HIS	0	0.001	0.026	24.689	0.001	0.001	0.000	0.000	0.000	0.000
34	A	36	SER	0	-0.005	-0.023	21.584	0.001	0.001	0.000	0.000	0.000	0.000
35	A	37	ARG	1	0.746	0.828	18.473	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	38	ASP	-1	-0.749	-0.822	21.220	0.027	0.027	0.000	0.000	0.000	0.000
37	A	39	SER	0	-0.019	0.004	23.078	0.004	0.004	0.000	0.000	0.000	0.000
38	A	40	GLU	-1	-0.814	-0.888	23.968	0.104	0.104	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.006	0.016	26.820	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.008	-0.009	30.048	0.004	0.004	0.000	0.000	0.000	0.000
41	A	43	VAL	0	0.038	0.021	28.281	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.814	0.886	22.931	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	45	CYS	0	-0.102	-0.026	26.758	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.765	-0.841	20.515	0.128	0.128	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.830	0.911	23.281	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	48	TYR	0	-0.005	-0.025	16.464	0.013	0.013	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.054	-0.040	19.377	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	50	THR	0	-0.030	-0.020	16.714	0.017	0.017	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.044	0.023	16.738	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	52	SER	0	0.028	0.013	15.953	0.008	0.008	0.000	0.000	0.000	0.000
51	A	53	ASN	0	-0.008	-0.007	10.360	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.008	0.011	8.571	0.055	0.055	0.000	0.000	0.000	0.000
53	A	55	GLN	0	-0.006	0.004	11.412	0.085	0.085	0.000	0.000	0.000	0.000
54	A	56	LEU	0	-0.016	-0.014	12.663	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	57	ASN	0	0.019	0.006	14.608	0.071	0.071	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.032	0.006	15.268	-0.028	-0.028	0.000	0.000	0.000	0.000
57	A	59	ASN	0	0.083	0.050	19.957	0.016	0.016	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.006	-0.007	20.446	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	61	LYS	1	0.801	0.872	21.380	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	62	ASN	0	0.018	0.014	21.900	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.025	0.029	23.603	0.005	0.005	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.876	-0.925	21.994	0.168	0.168	0.000	0.000	0.000	0.000
63	A	65	VAL	0	-0.026	-0.012	15.616	0.023	0.023	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.893	0.939	16.009	-0.229	-0.229	0.000	0.000	0.000	0.000
65	A	67	CYS	0	-0.018	-0.003	7.903	-0.095	-0.095	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.004	-0.006	10.005	-0.088	-0.088	0.000	0.000	0.000	0.000
67	A	69	GLY	0	0.012	0.022	7.033	0.191	0.191	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.009	-0.023	3.457	-0.004	0.361	0.021	-0.070	-0.315	0.000
69	A	71	THR	0	-0.020	0.001	4.005	0.027	0.411	0.002	-0.098	-0.287	0.000
70	A	72	VAL	0	-0.024	-0.005	2.333	-4.848	-2.787	1.601	-1.184	-2.477	-0.007
71	A	73	SER	0	-0.020	-0.019	3.695	1.199	1.816	0.006	-0.146	-0.478	0.000
72	A	74	GLY	0	0.021	0.022	5.339	0.714	0.714	0.000	0.000	0.000	0.000
73	A	75	ASN	0	-0.054	-0.033	6.145	0.337	0.337	0.000	0.000	0.000	0.000
74	A	76	GLN	0	0.046	0.013	7.734	0.093	0.093	0.000	0.000	0.000	0.000
75	A	77	GLY	0	0.046	0.028	9.765	0.132	0.132	0.000	0.000	0.000	0.000
76	A	78	PHE	0	-0.028	-0.023	6.475	0.148	0.148	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.002	-0.005	5.433	-0.378	-0.378	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.014	-0.006	2.333	-0.554	-0.003	1.540	-0.646	-1.444	0.000
79	A	81	PHE	0	-0.026	-0.017	4.377	0.100	0.254	-0.001	-0.027	-0.127	0.000
80	A	82	GLN	0	0.066	0.055	3.787	-0.449	-0.332	0.000	-0.015	-0.102	0.000
81	A	84	THR	0	0.006	0.011	11.654	0.017	0.017	0.000	0.000	0.000	0.000
82	A	85	THR	0	0.029	0.000	15.137	-0.029	-0.029	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.007	-0.007	18.762	0.005	0.005	0.000	0.000	0.000	0.000
84	A	87	SER	0	-0.055	-0.043	21.730	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	88	GLY	0	0.006	0.017	20.882	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	89	GLY	0	-0.015	0.012	18.352	0.014	0.014	0.000	0.000	0.000	0.000
87	A	90	SER	0	-0.035	-0.047	12.881	0.032	0.032	0.000	0.000	0.000	0.000
88	A	91	PHE	0	-0.031	-0.013	11.968	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.024	0.002	5.636	0.040	0.040	0.000	0.000	0.000	0.000
90	A	93	SER	0	-0.023	-0.024	8.123	-0.135	-0.135	0.000	0.000	0.000	0.000
91	A	94	TYR	0	0.039	0.017	2.295	-0.970	-0.371	1.061	-0.445	-1.215	-0.003
92	A	95	MET	0	-0.039	-0.025	7.070	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	96	ALA	0	0.042	0.031	8.980	-0.084	-0.084	0.000	0.000	0.000	0.000
94	A	97	VAL	0	0.005	0.009	11.484	0.058	0.058	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.023	-0.014	15.056	-0.038	-0.038	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.856	-0.967	17.031	-0.146	-0.146	0.000	0.000	0.000	0.000
97	A	100	THR	0	-0.018	-0.039	19.170	0.022	0.022	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.713	-0.827	21.768	-0.073	-0.073	0.000	0.000	0.000	0.000
99	A	102	TYR	0	-0.061	-0.038	18.519	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	103	ALA	0	-0.026	-0.005	23.077	0.011	0.011	0.000	0.000	0.000	0.000
101	A	104	ASN	0	-0.080	-0.051	26.462	0.015	0.015	0.000	0.000	0.000	0.000
102	A	105	TYR	0	0.035	0.009	24.144	0.012	0.012	0.000	0.000	0.000	0.000
103	A	106	ALA	0	0.009	0.015	19.412	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	107	LEU	0	-0.015	0.021	19.240	0.016	0.016	0.000	0.000	0.000	0.000
105	A	108	LEU	0	0.010	-0.008	14.498	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	109	TYR	0	-0.050	-0.040	12.262	0.008	0.008	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.905	0.942	11.706	-0.139	-0.139	0.000	0.000	0.000	0.000
108	A	112	GLY	0	0.027	0.026	9.607	0.062	0.062	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.009	-0.006	7.213	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	114	TYR	0	0.000	-0.002	10.470	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	115	GLY	0	0.033	0.014	12.447	-0.041	-0.041	0.000	0.000	0.000	0.000
112	A	116	SER	0	-0.009	-0.004	9.127	0.103	0.103	0.000	0.000	0.000	0.000
113	A	117	THR	0	-0.037	-0.022	9.732	-0.053	-0.053	0.000	0.000	0.000	0.000
114	A	118	THR	0	-0.004	-0.023	9.865	0.048	0.048	0.000	0.000	0.000	0.000
115	A	119	PRO	0	-0.034	-0.001	11.893	-0.040	-0.040	0.000	0.000	0.000	0.000
116	A	120	LYS	1	0.848	0.897	14.485	-0.085	-0.085	0.000	0.000	0.000	0.000
117	A	121	ASP	-1	-0.743	-0.841	14.069	0.043	0.043	0.000	0.000	0.000	0.000
118	A	122	ASN	0	-0.001	-0.006	15.289	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	123	PHE	0	0.035	0.025	16.107	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.041	-0.020	15.955	0.017	0.017	0.000	0.000	0.000	0.000
121	A	125	LEU	0	0.006	0.009	19.540	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	126	PHE	0	0.004	0.000	17.308	0.013	0.013	0.000	0.000	0.000	0.000
123	A	127	ASN	0	0.016	-0.015	22.161	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	128	ARG	1	0.777	0.882	22.242	0.031	0.031	0.000	0.000	0.000	0.000
125	A	129	GLN	0	-0.007	-0.008	26.845	0.007	0.007	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.007	-0.008	29.106	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	131	SER	0	-0.007	-0.004	30.215	0.002	0.002	0.000	0.000	0.000	0.000
128	A	132	GLY	0	-0.018	0.004	29.488	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.797	-0.911	30.548	0.002	0.002	0.000	0.000	0.000	0.000
130	A	134	ILE	0	0.027	0.007	27.764	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	135	PRO	0	-0.007	0.016	27.122	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	ALA	0	0.089	0.018	29.404	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	137	GLY	0	-0.015	0.004	29.248	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	138	LEU	0	0.018	0.021	23.224	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.034	-0.021	26.448	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	140	THR	0	0.036	0.017	27.233	0.003	0.003	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.840	0.930	20.518	0.162	0.162	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.006	-0.010	23.585	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	143	ASN	0	-0.007	-0.017	25.463	0.006	0.006	0.000	0.000	0.000	0.000
140	A	144	GLN	0	-0.009	0.011	22.670	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	145	LEU	0	-0.054	-0.038	19.437	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	146	GLU	-1	-0.895	-0.939	23.202	-0.054	-0.054	0.000	0.000	0.000	0.000
143	A	147	LEU	0	-0.039	-0.009	20.739	0.010	0.010	0.000	0.000	0.000	0.000
144	A	148	THR	0	-0.024	-0.021	25.304	0.004	0.004	0.000	0.000	0.000	0.000
145	A	149	SER	0	-0.029	-0.025	28.058	0.003	0.003	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.043	-0.003	23.460	0.005	0.005	0.000	0.000	0.000	0.000
147	A	151	ASN	0	-0.017	-0.008	26.496	0.001	0.001	0.000	0.000	0.000	0.000
148	A	152	LYS	1	0.862	0.923	27.081	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	153	LEU	0	-0.026	-0.006	23.755	0.005	0.005	0.000	0.000	0.000	0.000
150	A	154	GLY	0	-0.001	-0.006	28.398	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	156	SER	0	0.065	0.041	30.392	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:VAL)