FMO DATABASE

FMODB ID: G65L1

Calculation Name: 5N9J-S-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5N9J

Chain ID: S

ChEMBL ID:

UniProt ID: P87310

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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1468812.878643
FMO2-HF: Nuclear repulsion	1397691.764698
FMO2-HF: Total energy	-71121.113945
FMO2-MP2: Total energy	-71325.296839

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(S:9:VAL)

Summations of interaction energy for fragment #1(S:9: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.
-2.247	0.379	0.651	-1.372	-1.904	-0.007

Interaction energy analysis for fragmet #1(S:9:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.025

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	S	11	LEU	0	-0.007	-0.013	2.718	-3.226	-0.791	0.653	-1.362	-1.726	-0.007
4	S	12	THR	0	-0.023	-0.047	4.731	0.418	0.515	-0.001	-0.007	-0.089	0.000
5	S	13	SER	0	-0.098	-0.060	7.153	0.174	0.174	0.000	0.000	0.000	0.000
6	S	14	ILE	0	-0.036	0.003	4.637	0.041	0.135	-0.001	-0.003	-0.089	0.000
7	S	15	GLN	0	-0.004	-0.012	7.911	-0.007	-0.007	0.000	0.000	0.000	0.000
8	S	16	TRP	0	0.007	0.001	8.207	0.036	0.036	0.000	0.000	0.000	0.000
9	S	17	ARG	1	0.969	0.966	11.026	0.274	0.274	0.000	0.000	0.000	0.000
10	S	18	MET	0	-0.011	0.009	13.533	-0.016	-0.016	0.000	0.000	0.000	0.000
11	S	19	PRO	0	0.067	0.026	15.502	0.004	0.004	0.000	0.000	0.000	0.000
12	S	20	GLU	-1	-0.928	-0.960	17.980	-0.178	-0.178	0.000	0.000	0.000	0.000
13	S	21	TRP	0	0.028	0.004	17.566	0.013	0.013	0.000	0.000	0.000	0.000
14	S	22	VAL	0	0.002	-0.005	19.120	0.009	0.009	0.000	0.000	0.000	0.000
15	S	23	GLN	0	-0.033	-0.017	21.540	0.017	0.017	0.000	0.000	0.000	0.000
16	S	24	SER	0	-0.024	-0.011	22.572	0.010	0.010	0.000	0.000	0.000	0.000
17	S	25	MET	0	-0.083	-0.004	23.300	0.004	0.004	0.000	0.000	0.000	0.000
18	S	26	GLY	0	0.027	0.012	25.115	0.009	0.009	0.000	0.000	0.000	0.000
19	S	27	GLY	0	-0.010	-0.019	25.855	0.007	0.007	0.000	0.000	0.000	0.000
20	S	28	LEU	0	-0.038	-0.006	21.324	-0.006	-0.006	0.000	0.000	0.000	0.000
21	S	29	ARG	1	0.886	0.931	24.500	0.150	0.150	0.000	0.000	0.000	0.000
22	S	30	THR	0	0.039	0.032	24.240	-0.018	-0.018	0.000	0.000	0.000	0.000
23	S	31	GLU	-1	-0.796	-0.911	23.405	-0.220	-0.220	0.000	0.000	0.000	0.000
24	S	32	ASN	0	0.024	0.001	22.486	-0.021	-0.021	0.000	0.000	0.000	0.000
25	S	33	VAL	0	0.023	0.017	19.262	-0.025	-0.025	0.000	0.000	0.000	0.000
26	S	34	LEU	0	-0.012	-0.005	18.562	-0.041	-0.041	0.000	0.000	0.000	0.000
27	S	35	GLU	-1	-0.814	-0.890	18.093	-0.338	-0.338	0.000	0.000	0.000	0.000
28	S	36	TYR	0	-0.053	-0.037	15.389	-0.041	-0.041	0.000	0.000	0.000	0.000
29	S	37	PHE	0	-0.046	-0.036	12.669	-0.055	-0.055	0.000	0.000	0.000	0.000
30	S	38	SER	0	-0.022	-0.012	13.303	-0.073	-0.073	0.000	0.000	0.000	0.000
31	S	39	GLN	0	-0.009	-0.015	13.473	-0.027	-0.027	0.000	0.000	0.000	0.000
32	S	40	SER	0	-0.022	0.012	9.898	-0.094	-0.094	0.000	0.000	0.000	0.000
33	S	41	PRO	0	-0.016	-0.024	4.878	-0.026	-0.026	0.000	0.000	0.000	0.000
34	S	42	PHE	0	-0.012	-0.001	6.904	-0.184	-0.184	0.000	0.000	0.000	0.000
35	S	43	TYR	0	-0.014	-0.011	8.959	0.084	0.084	0.000	0.000	0.000	0.000
36	S	44	SER	0	-0.028	-0.041	10.365	-0.160	-0.160	0.000	0.000	0.000	0.000
37	S	45	HIS	0	0.070	0.028	12.050	0.049	0.049	0.000	0.000	0.000	0.000
38	S	46	LYS	1	0.932	0.972	14.457	0.467	0.467	0.000	0.000	0.000	0.000
39	S	47	SER	0	-0.018	0.008	16.158	0.046	0.046	0.000	0.000	0.000	0.000
40	S	48	ASN	0	0.042	0.005	17.669	0.003	0.003	0.000	0.000	0.000	0.000
41	S	49	ASN	0	0.041	0.012	19.591	0.014	0.014	0.000	0.000	0.000	0.000
42	S	50	GLU	-1	-0.768	-0.847	17.636	-0.352	-0.352	0.000	0.000	0.000	0.000
43	S	51	MET	0	-0.032	-0.008	20.204	0.020	0.020	0.000	0.000	0.000	0.000
44	S	52	LEU	0	0.006	0.003	23.071	0.018	0.018	0.000	0.000	0.000	0.000
45	S	53	LYS	1	0.789	0.868	18.239	0.344	0.344	0.000	0.000	0.000	0.000
46	S	54	MET	0	-0.084	-0.042	19.719	0.015	0.015	0.000	0.000	0.000	0.000
47	S	55	GLN	0	-0.032	0.001	24.839	0.020	0.020	0.000	0.000	0.000	0.000
48	S	56	SER	0	-0.025	-0.004	27.587	0.010	0.010	0.000	0.000	0.000	0.000
49	S	57	GLN	0	0.004	0.000	28.519	-0.009	-0.009	0.000	0.000	0.000	0.000
50	S	58	PHE	0	-0.028	-0.010	28.950	0.010	0.010	0.000	0.000	0.000	0.000
51	S	59	ASN	0	-0.026	-0.022	30.554	0.006	0.006	0.000	0.000	0.000	0.000
52	S	60	ALA	0	-0.001	0.008	31.272	-0.006	-0.006	0.000	0.000	0.000	0.000
53	S	61	LEU	0	0.018	0.005	28.244	0.000	0.000	0.000	0.000	0.000	0.000
54	S	62	ASP	-1	-0.848	-0.923	32.124	-0.118	-0.118	0.000	0.000	0.000	0.000
55	S	63	LEU	0	0.028	0.002	28.413	-0.005	-0.005	0.000	0.000	0.000	0.000
56	S	64	GLY	0	-0.004	0.016	30.311	-0.006	-0.006	0.000	0.000	0.000	0.000
57	S	65	ASP	-1	-0.869	-0.939	31.582	-0.142	-0.142	0.000	0.000	0.000	0.000
58	S	66	LEU	0	0.007	0.022	24.662	-0.006	-0.006	0.000	0.000	0.000	0.000
59	S	67	ASN	0	0.007	-0.018	27.748	-0.007	-0.007	0.000	0.000	0.000	0.000
60	S	68	SER	0	-0.065	-0.026	28.792	0.000	0.000	0.000	0.000	0.000	0.000
61	S	69	GLN	0	-0.031	-0.054	28.490	-0.006	-0.006	0.000	0.000	0.000	0.000
62	S	70	LEU	0	0.006	0.002	23.044	-0.005	-0.005	0.000	0.000	0.000	0.000
63	S	71	LYS	1	0.853	0.921	26.815	0.118	0.118	0.000	0.000	0.000	0.000
64	S	72	ARG	1	0.901	0.965	28.972	0.131	0.131	0.000	0.000	0.000	0.000
65	S	73	LEU	0	-0.021	0.006	25.129	0.005	0.005	0.000	0.000	0.000	0.000
66	S	74	THR	0	0.000	-0.001	26.010	-0.002	-0.002	0.000	0.000	0.000	0.000
67	S	75	GLY	0	-0.009	-0.009	22.011	-0.004	-0.004	0.000	0.000	0.000	0.000
68	S	76	ILE	0	-0.047	-0.017	15.721	0.002	0.002	0.000	0.000	0.000	0.000
69	S	77	GLN	0	0.035	0.020	19.140	0.006	0.006	0.000	0.000	0.000	0.000
70	S	78	PHE	0	-0.031	-0.017	13.348	-0.021	-0.021	0.000	0.000	0.000	0.000
71	S	79	VAL	0	0.044	0.028	18.960	0.022	0.022	0.000	0.000	0.000	0.000
72	S	80	ILE	0	0.026	0.007	20.680	-0.020	-0.020	0.000	0.000	0.000	0.000
73	S	81	ILE	0	-0.076	-0.027	21.999	0.011	0.011	0.000	0.000	0.000	0.000
74	S	82	HIS	0	-0.007	-0.014	23.669	0.026	0.026	0.000	0.000	0.000	0.000
75	S	83	GLU	-1	-0.796	-0.900	24.012	-0.185	-0.185	0.000	0.000	0.000	0.000
76	S	84	ARG	1	0.930	0.964	25.962	0.118	0.118	0.000	0.000	0.000	0.000
77	S	85	PRO	0	0.059	0.020	27.022	-0.002	-0.002	0.000	0.000	0.000	0.000
78	S	86	PRO	0	-0.053	-0.009	27.889	-0.003	-0.003	0.000	0.000	0.000	0.000
79	S	87	PHE	0	0.002	-0.003	25.249	0.002	0.002	0.000	0.000	0.000	0.000
80	S	88	LEU	0	-0.012	-0.007	22.294	-0.010	-0.010	0.000	0.000	0.000	0.000
81	S	89	TRP	0	-0.022	-0.028	20.914	0.009	0.009	0.000	0.000	0.000	0.000
82	S	90	VAL	0	-0.034	-0.009	19.685	-0.015	-0.015	0.000	0.000	0.000	0.000
83	S	91	ILE	0	0.043	0.024	16.458	0.016	0.016	0.000	0.000	0.000	0.000
84	S	92	GLN	0	0.000	0.005	17.081	0.001	0.001	0.000	0.000	0.000	0.000
85	S	93	LYS	1	0.892	0.962	10.342	0.938	0.938	0.000	0.000	0.000	0.000
86	S	94	GLN	0	-0.023	-0.031	16.469	0.013	0.013	0.000	0.000	0.000	0.000
87	S	95	ASN	0	0.004	-0.001	19.428	-0.003	-0.003	0.000	0.000	0.000	0.000
88	S	96	ARG	1	0.846	0.933	21.168	0.195	0.195	0.000	0.000	0.000	0.000
89	S	97	LEU	0	0.037	0.017	24.821	-0.006	-0.006	0.000	0.000	0.000	0.000
90	S	98	ASN	0	-0.011	-0.020	26.588	0.006	0.006	0.000	0.000	0.000	0.000
91	S	99	GLU	-1	-0.684	-0.825	29.029	-0.133	-0.133	0.000	0.000	0.000	0.000
92	S	100	ASN	0	-0.091	-0.061	31.524	0.003	0.003	0.000	0.000	0.000	0.000
93	S	101	GLU	-1	-0.893	-0.920	28.710	-0.110	-0.110	0.000	0.000	0.000	0.000
94	S	102	VAL	0	-0.016	-0.020	23.332	-0.009	-0.009	0.000	0.000	0.000	0.000
95	S	103	LYS	1	0.871	0.938	22.601	0.141	0.141	0.000	0.000	0.000	0.000
96	S	104	PRO	0	0.011	-0.004	19.958	-0.026	-0.026	0.000	0.000	0.000	0.000
97	S	105	LEU	0	-0.018	0.005	15.806	0.017	0.017	0.000	0.000	0.000	0.000
98	S	106	THR	0	-0.063	-0.035	11.607	-0.068	-0.068	0.000	0.000	0.000	0.000
99	S	107	VAL	0	-0.017	-0.007	14.975	0.024	0.024	0.000	0.000	0.000	0.000
100	S	108	TYR	0	0.032	0.011	9.458	-0.023	-0.023	0.000	0.000	0.000	0.000
101	S	109	PHE	0	-0.003	-0.002	14.849	0.058	0.058	0.000	0.000	0.000	0.000
102	S	110	VAL	0	0.052	0.028	15.536	-0.042	-0.042	0.000	0.000	0.000	0.000
103	S	111	CYS	0	0.009	-0.007	17.981	0.039	0.039	0.000	0.000	0.000	0.000
104	S	112	ASN	0	-0.004	0.005	19.189	-0.008	-0.008	0.000	0.000	0.000	0.000
105	S	113	GLU	-1	-0.867	-0.932	19.613	-0.172	-0.172	0.000	0.000	0.000	0.000
106	S	114	ASN	0	-0.038	0.005	15.396	-0.035	-0.035	0.000	0.000	0.000	0.000
107	S	115	ILE	0	0.001	0.012	10.717	0.010	0.010	0.000	0.000	0.000	0.000
108	S	116	TYR	0	-0.045	-0.048	11.684	-0.041	-0.041	0.000	0.000	0.000	0.000
109	S	117	MET	0	0.021	0.013	9.329	-0.034	-0.034	0.000	0.000	0.000	0.000
110	S	118	ALA	0	-0.037	-0.003	11.438	0.028	0.028	0.000	0.000	0.000	0.000
111	S	119	PRO	0	0.031	0.032	12.588	0.013	0.013	0.000	0.000	0.000	0.000
112	S	120	ASN	0	0.041	0.025	14.452	0.020	0.020	0.000	0.000	0.000	0.000
113	S	121	ALA	0	0.064	0.015	17.286	0.025	0.025	0.000	0.000	0.000	0.000
114	S	122	TYR	0	0.002	0.004	18.186	0.020	0.020	0.000	0.000	0.000	0.000
115	S	123	THR	0	0.054	0.014	13.497	0.050	0.050	0.000	0.000	0.000	0.000
116	S	124	LEU	0	0.011	0.035	16.993	0.038	0.038	0.000	0.000	0.000	0.000
117	S	125	LEU	0	0.025	0.001	18.282	0.023	0.023	0.000	0.000	0.000	0.000
118	S	126	ALA	0	0.027	0.023	18.700	0.017	0.017	0.000	0.000	0.000	0.000
119	S	127	THR	0	-0.028	-0.037	14.740	0.022	0.022	0.000	0.000	0.000	0.000
120	S	128	ARG	1	0.919	0.963	18.074	-0.020	-0.020	0.000	0.000	0.000	0.000
121	S	129	MET	0	0.035	0.019	21.289	0.003	0.003	0.000	0.000	0.000	0.000
122	S	130	LEU	0	0.020	0.027	17.026	0.005	0.005	0.000	0.000	0.000	0.000
123	S	131	ASN	0	-0.028	-0.024	17.851	-0.015	-0.015	0.000	0.000	0.000	0.000
124	S	132	ALA	0	0.048	0.031	21.390	0.003	0.003	0.000	0.000	0.000	0.000
125	S	133	THR	0	-0.001	-0.015	23.628	-0.002	-0.002	0.000	0.000	0.000	0.000
126	S	134	TYR	0	0.016	0.009	21.681	-0.004	-0.004	0.000	0.000	0.000	0.000
127	S	135	CYS	0	-0.056	-0.032	23.790	-0.002	-0.002	0.000	0.000	0.000	0.000
128	S	136	PHE	0	0.020	0.002	26.188	-0.005	-0.005	0.000	0.000	0.000	0.000
129	S	137	GLN	0	0.033	0.026	24.802	0.001	0.001	0.000	0.000	0.000	0.000
130	S	138	LYS	1	0.933	0.983	24.330	-0.176	-0.176	0.000	0.000	0.000	0.000
131	S	139	ALA	0	-0.002	-0.005	27.991	-0.004	-0.004	0.000	0.000	0.000	0.000
132	S	140	LEU	0	0.035	0.017	31.184	-0.005	-0.005	0.000	0.000	0.000	0.000
133	S	141	THR	0	-0.020	-0.032	29.915	-0.002	-0.002	0.000	0.000	0.000	0.000
134	S	142	LYS	1	0.884	0.941	31.681	-0.109	-0.109	0.000	0.000	0.000	0.000
135	S	143	ILE	0	-0.008	0.004	33.273	-0.005	-0.005	0.000	0.000	0.000	0.000
136	S	144	GLU	-1	-0.791	-0.887	34.559	0.108	0.108	0.000	0.000	0.000	0.000
137	S	145	LYS	1	0.797	0.871	35.070	-0.114	-0.114	0.000	0.000	0.000	0.000
138	S	146	PHE	0	-0.058	-0.011	38.451	-0.002	-0.002	0.000	0.000	0.000	0.000
139	S	147	PRO	0	-0.040	-0.003	40.673	-0.003	-0.003	0.000	0.000	0.000	0.000
140	S	148	GLN	0	0.045	0.023	43.650	0.001	0.001	0.000	0.000	0.000	0.000
141	S	149	TYR	0	-0.013	-0.027	46.662	-0.002	-0.002	0.000	0.000	0.000	0.000
142	S	150	ASN	0	0.004	-0.007	49.257	0.001	0.001	0.000	0.000	0.000	0.000
143	S	151	PRO	0	-0.011	-0.003	52.979	-0.001	-0.001	0.000	0.000	0.000	0.000
144	S	152	GLN	0	-0.043	-0.016	54.951	-0.001	-0.001	0.000	0.000	0.000	0.000
145	S	153	GLU	-1	-0.924	-0.940	54.447	0.043	0.043	0.000	0.000	0.000	0.000
146	S	154	GLY	0	-0.003	0.002	52.945	-0.001	-0.001	0.000	0.000	0.000	0.000
147	S	155	TYR	0	-0.039	-0.027	46.397	0.001	0.001	0.000	0.000	0.000	0.000
148	S	156	THR	0	0.029	0.009	48.362	-0.002	-0.002	0.000	0.000	0.000	0.000
149	S	157	TYR	0	-0.008	-0.009	42.965	0.004	0.004	0.000	0.000	0.000	0.000
150	S	158	PRO	0	-0.011	0.010	44.956	-0.003	-0.003	0.000	0.000	0.000	0.000
151	S	192	SER	0	0.047	0.015	61.846	0.001	0.001	0.000	0.000	0.000	0.000
152	S	193	PRO	0	-0.043	-0.037	63.705	0.000	0.000	0.000	0.000	0.000	0.000
153	S	194	GLU	-1	-0.866	-0.933	65.932	0.020	0.020	0.000	0.000	0.000	0.000
154	S	195	ASP	-1	-0.855	-0.916	62.841	0.026	0.026	0.000	0.000	0.000	0.000
155	S	196	PHE	0	-0.009	-0.014	61.421	0.000	0.000	0.000	0.000	0.000	0.000
156	S	197	SER	0	0.013	0.005	63.562	-0.001	-0.001	0.000	0.000	0.000	0.000
157	S	198	VAL	0	0.017	0.009	65.054	-0.001	-0.001	0.000	0.000	0.000	0.000
158	S	199	VAL	0	-0.006	0.000	60.015	0.000	0.000	0.000	0.000	0.000	0.000
159	S	200	ARG	1	0.903	0.954	62.823	-0.020	-0.020	0.000	0.000	0.000	0.000
160	S	201	ALA	0	0.022	0.015	65.215	-0.001	-0.001	0.000	0.000	0.000	0.000
161	S	202	PHE	0	-0.010	-0.001	61.643	-0.001	-0.001	0.000	0.000	0.000	0.000
162	S	203	MET	0	-0.004	-0.019	58.410	0.000	0.000	0.000	0.000	0.000	0.000
163	S	204	GLN	0	0.008	0.007	63.760	-0.001	-0.001	0.000	0.000	0.000	0.000
164	S	205	SER	0	-0.022	0.000	67.100	-0.001	-0.001	0.000	0.000	0.000	0.000
165	S	206	LEU	0	-0.020	-0.015	60.025	-0.001	-0.001	0.000	0.000	0.000	0.000
166	S	207	HIS	0	-0.024	-0.021	64.625	-0.001	-0.001	0.000	0.000	0.000	0.000
167	S	208	SER	0	0.005	0.009	65.520	-0.001	-0.001	0.000	0.000	0.000	0.000
168	S	209	SER	0	-0.043	-0.024	65.724	0.000	0.000	0.000	0.000	0.000	0.000
169	S	210	LYS	1	0.849	0.927	60.450	-0.016	-0.016	0.000	0.000	0.000	0.000
170	S	211	GLU	-1	-0.896	-0.934	65.035	0.011	0.011	0.000	0.000	0.000	0.000
171	S	212	ALA	0	-0.066	-0.025	67.846	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(S:9:VAL)