FMO DATABASE

FMODB ID: 177QZ

Calculation Name: 5MSM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5MSM

Chain ID: B

ChEMBL ID:

UniProt ID: P49956

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	132
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1036730.849398
FMO2-HF: Nuclear repulsion	983361.176954
FMO2-HF: Total energy	-53369.672445
FMO2-MP2: Total energy	-53522.432198

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(B:2:PRO)

Summations of interaction energy for fragment #1(B:2:PRO)

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.
-2.099	0.708	-0.02	-1.371	-1.414	0.002

Interaction energy analysis for fragmet #1(B:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.005

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	B	4	VAL	0	-0.036	-0.013	3.717	-1.095	1.569	-0.019	-1.359	-1.285	0.002
4	B	5	ASP	-1	-0.891	-0.927	6.031	-0.879	-0.879	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.038	-0.035	9.789	0.031	0.031	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.827	-0.893	12.294	-0.249	-0.249	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.008	-0.010	14.825	0.013	0.013	0.000	0.000	0.000	0.000
8	B	9	SER	0	-0.046	-0.033	18.176	0.045	0.045	0.000	0.000	0.000	0.000
9	B	10	GLN	0	0.038	0.001	20.011	0.024	0.024	0.000	0.000	0.000	0.000
10	B	11	TRP	0	0.016	0.011	21.093	0.015	0.015	0.000	0.000	0.000	0.000
11	B	12	GLN	0	0.024	0.020	20.902	0.023	0.023	0.000	0.000	0.000	0.000
12	B	13	LYS	1	0.996	1.014	24.499	0.139	0.139	0.000	0.000	0.000	0.000
13	B	14	LEU	0	-0.027	-0.009	25.385	0.017	0.017	0.000	0.000	0.000	0.000
14	B	15	THR	0	-0.055	-0.044	26.016	0.008	0.008	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.021	-0.011	28.667	0.009	0.009	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.112	-0.053	30.629	0.010	0.010	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.905	0.967	30.686	0.132	0.132	0.000	0.000	0.000	0.000
18	B	19	GLU	-1	-0.840	-0.934	33.414	-0.109	-0.109	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.918	0.974	35.348	0.105	0.105	0.000	0.000	0.000	0.000
20	B	21	GLN	0	-0.028	-0.032	30.327	-0.007	-0.007	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.062	-0.013	35.326	0.003	0.003	0.000	0.000	0.000	0.000
22	B	23	THR	0	0.028	0.015	34.993	0.001	0.001	0.000	0.000	0.000	0.000
23	B	24	VAL	0	-0.005	-0.003	35.920	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.008	0.016	32.168	-0.002	-0.002	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.018	-0.023	27.939	0.008	0.008	0.000	0.000	0.000	0.000
26	B	27	PRO	0	0.000	-0.011	30.352	0.005	0.005	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.034	-0.023	25.175	0.009	0.009	0.000	0.000	0.000	0.000
28	B	29	GLY	0	-0.055	-0.009	29.147	0.002	0.002	0.000	0.000	0.000	0.000
29	B	30	MET	0	-0.014	0.004	24.751	-0.003	-0.003	0.000	0.000	0.000	0.000
30	B	31	MET	0	-0.010	-0.021	29.131	0.007	0.007	0.000	0.000	0.000	0.000
31	B	32	MET	0	0.036	0.023	26.858	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.004	-0.003	29.137	0.009	0.009	0.000	0.000	0.000	0.000
33	B	34	GLU	-1	-0.815	-0.905	29.706	-0.176	-0.176	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.026	-0.009	31.673	0.010	0.010	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.018	-0.004	32.968	-0.009	-0.009	0.000	0.000	0.000	0.000
36	B	37	GLY	0	-0.024	-0.022	33.801	0.008	0.008	0.000	0.000	0.000	0.000
37	B	38	GLU	-1	-0.910	-0.936	32.089	-0.123	-0.123	0.000	0.000	0.000	0.000
38	B	39	LEU	0	-0.047	-0.018	33.175	0.007	0.007	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.910	-0.960	34.128	-0.089	-0.089	0.000	0.000	0.000	0.000
40	B	41	LEU	0	-0.030	-0.011	33.178	0.005	0.005	0.000	0.000	0.000	0.000
41	B	42	PRO	0	-0.013	-0.020	36.338	0.001	0.001	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.938	0.966	34.468	0.079	0.079	0.000	0.000	0.000	0.000
43	B	44	ASP	-1	-0.790	-0.868	34.682	-0.055	-0.055	0.000	0.000	0.000	0.000
44	B	45	PHE	0	0.017	-0.004	34.133	0.003	0.003	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.060	0.045	37.014	0.002	0.002	0.000	0.000	0.000	0.000
46	B	47	SER	0	-0.105	-0.107	38.613	0.004	0.004	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.053	-0.038	40.451	0.003	0.003	0.000	0.000	0.000	0.000
48	B	49	ALA	0	0.021	0.019	40.111	0.001	0.001	0.000	0.000	0.000	0.000
49	B	50	ARG	1	0.956	0.985	40.952	0.044	0.044	0.000	0.000	0.000	0.000
50	B	51	ARG	1	0.888	0.959	44.694	0.044	0.044	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.830	-0.914	44.547	-0.053	-0.053	0.000	0.000	0.000	0.000
52	B	53	SER	0	-0.024	-0.008	46.703	0.002	0.002	0.000	0.000	0.000	0.000
53	B	54	PRO	0	0.039	0.018	48.222	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	55	ASN	0	0.002	-0.010	49.825	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.950	-0.967	47.075	-0.051	-0.051	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.047	0.033	45.870	-0.003	-0.003	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.793	0.873	42.215	0.063	0.063	0.000	0.000	0.000	0.000
58	B	59	PHE	0	0.012	0.014	38.347	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	60	SER	0	-0.023	0.003	38.958	0.002	0.002	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.911	-0.952	36.453	-0.060	-0.060	0.000	0.000	0.000	0.000
61	B	62	GLN	0	-0.091	-0.062	34.036	-0.001	-0.001	0.000	0.000	0.000	0.000
62	B	63	ASP	-1	-0.907	-0.950	29.318	-0.094	-0.094	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.028	0.036	31.112	-0.003	-0.003	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.947	-0.962	28.461	-0.112	-0.112	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.063	-0.040	32.730	0.005	0.005	0.000	0.000	0.000	0.000
66	B	67	LEU	0	0.038	0.009	32.069	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	68	ILE	0	-0.024	-0.006	35.366	0.005	0.005	0.000	0.000	0.000	0.000
68	B	69	ARG	1	0.886	0.941	36.753	0.061	0.061	0.000	0.000	0.000	0.000
69	B	70	PHE	0	0.027	0.010	33.962	0.006	0.006	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.011	-0.017	39.052	0.002	0.002	0.000	0.000	0.000	0.000
71	B	72	SER	0	-0.055	-0.014	40.483	0.001	0.001	0.000	0.000	0.000	0.000
72	B	73	LEU	0	0.035	0.021	36.665	0.000	0.000	0.000	0.000	0.000	0.000
73	B	74	GLN	0	-0.018	-0.002	40.625	0.002	0.002	0.000	0.000	0.000	0.000
74	B	75	ILE	0	0.005	-0.017	38.627	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.995	-0.989	42.591	-0.068	-0.068	0.000	0.000	0.000	0.000
76	B	77	GLY	0	0.028	0.012	44.410	0.001	0.001	0.000	0.000	0.000	0.000
77	B	78	GLU	-1	-0.877	-0.969	40.508	-0.096	-0.096	0.000	0.000	0.000	0.000
78	B	79	ARG	1	0.922	1.011	41.047	0.070	0.070	0.000	0.000	0.000	0.000
79	B	80	ALA	0	0.037	0.010	40.013	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	81	THR	0	-0.080	-0.038	41.956	0.003	0.003	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.042	0.036	37.512	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	83	PHE	0	-0.027	-0.018	41.389	0.004	0.004	0.000	0.000	0.000	0.000
83	B	84	VAL	0	0.066	0.034	39.081	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	85	GLY	0	-0.009	-0.001	41.881	0.004	0.004	0.000	0.000	0.000	0.000
85	B	86	LYS	1	0.902	0.925	43.594	0.052	0.052	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.951	0.965	46.415	0.053	0.053	0.000	0.000	0.000	0.000
87	B	88	GLN	0	0.022	0.036	42.243	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	89	ARG	1	0.942	0.984	44.963	0.062	0.062	0.000	0.000	0.000	0.000
89	B	90	LEU	0	0.031	0.026	39.247	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	LEU	0	-0.016	-0.014	42.663	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	92	GLY	0	0.041	0.008	39.716	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	93	LYS	1	0.929	0.968	36.994	0.121	0.121	0.000	0.000	0.000	0.000
93	B	94	VAL	0	0.007	0.005	36.039	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.076	-0.040	33.631	0.006	0.006	0.000	0.000	0.000	0.000
95	B	96	LYS	1	0.968	0.985	32.757	0.144	0.144	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.064	-0.043	26.631	0.006	0.006	0.000	0.000	0.000	0.000
97	B	98	ASP	-1	-0.875	-0.918	28.192	-0.201	-0.201	0.000	0.000	0.000	0.000
98	B	99	VAL	0	-0.037	-0.029	23.204	-0.002	-0.002	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.048	-0.034	24.573	0.000	0.000	0.000	0.000	0.000	0.000
100	B	101	MET	0	0.022	0.019	20.853	-0.022	-0.022	0.000	0.000	0.000	0.000
101	B	102	GLY	0	-0.002	0.013	19.315	0.022	0.022	0.000	0.000	0.000	0.000
102	B	103	ILE	0	0.009	0.003	19.219	-0.017	-0.017	0.000	0.000	0.000	0.000
103	B	104	MET	0	-0.014	-0.015	14.433	-0.027	-0.027	0.000	0.000	0.000	0.000
104	B	105	HIS	0	0.031	0.027	15.477	0.002	0.002	0.000	0.000	0.000	0.000
105	B	106	PHE	0	0.025	-0.005	9.467	-0.045	-0.045	0.000	0.000	0.000	0.000
106	B	107	ASN	0	-0.012	-0.006	11.884	0.077	0.077	0.000	0.000	0.000	0.000
107	B	108	SER	0	0.047	-0.001	9.861	-0.044	-0.044	0.000	0.000	0.000	0.000
108	B	109	LYS	1	0.918	0.983	9.808	0.091	0.091	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.880	-0.957	9.924	-0.067	-0.067	0.000	0.000	0.000	0.000
110	B	111	ASN	0	-0.028	-0.001	4.070	-0.165	-0.022	-0.001	-0.012	-0.129	0.000
111	B	112	LYS	1	0.922	0.964	6.472	0.089	0.089	0.000	0.000	0.000	0.000
112	B	113	VAL	0	-0.016	-0.008	9.022	0.044	0.044	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.921	-0.943	11.360	-0.287	-0.287	0.000	0.000	0.000	0.000
114	B	115	LEU	0	-0.049	-0.024	14.966	-0.016	-0.016	0.000	0.000	0.000	0.000
115	B	116	VAL	0	0.014	0.004	17.676	0.035	0.035	0.000	0.000	0.000	0.000
116	B	117	ASP	-1	-0.683	-0.859	20.428	-0.176	-0.176	0.000	0.000	0.000	0.000
117	B	118	VAL	0	-0.078	-0.026	21.922	-0.028	-0.028	0.000	0.000	0.000	0.000
118	B	119	MET	0	-0.017	0.008	24.048	0.027	0.027	0.000	0.000	0.000	0.000
119	B	120	LYS	1	0.975	0.971	26.219	0.188	0.188	0.000	0.000	0.000	0.000
120	B	121	TYR	0	0.027	0.016	28.947	0.007	0.007	0.000	0.000	0.000	0.000
121	B	122	LYS	1	0.880	0.949	29.537	0.163	0.163	0.000	0.000	0.000	0.000
122	B	123	VAL	0	-0.023	-0.003	31.614	0.009	0.009	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.043	-0.016	32.326	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	125	PHE	0	-0.011	-0.014	34.973	0.007	0.007	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.953	0.969	33.547	0.125	0.125	0.000	0.000	0.000	0.000
126	B	127	ASP	-1	-0.900	-0.936	38.170	-0.084	-0.084	0.000	0.000	0.000	0.000
127	B	128	ARG	1	0.939	0.963	41.633	0.070	0.070	0.000	0.000	0.000	0.000
128	B	129	PRO	0	0.010	0.000	41.595	0.001	0.001	0.000	0.000	0.000	0.000
129	B	130	LEU	0	-0.035	-0.014	44.179	0.003	0.003	0.000	0.000	0.000	0.000
130	B	131	PRO	0	0.041	0.019	47.623	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	132	ILE	0	0.000	0.001	47.997	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	133	MET	0	0.013	0.002	50.527	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:PRO)