FMO DATABASE

FMODB ID: G66M1

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	OptHSide
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	-1036808.436072
FMO2-HF: Nuclear repulsion	983437.778965
FMO2-HF: Total energy	-53370.657107
FMO2-MP2: Total energy	-53523.335702

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.
-2.055	0.593	-0.018	-1.349	-1.282	0.001

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 : 0.015 / q_NPA : -0.008

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	B	4	VAL	0	-0.023	-0.011	3.683	-1.198	1.450	-0.018	-1.349	-1.282	0.001
4	B	5	ASP	-1	-0.904	-0.930	6.039	-0.744	-0.744	0.000	0.000	0.000	0.000
5	B	6	ILE	0	-0.031	-0.035	9.805	0.016	0.016	0.000	0.000	0.000	0.000
6	B	7	ASP	-1	-0.827	-0.873	12.334	-0.227	-0.227	0.000	0.000	0.000	0.000
7	B	8	ALA	0	0.018	-0.008	14.838	0.009	0.009	0.000	0.000	0.000	0.000
8	B	9	SER	0	-0.046	-0.050	18.176	0.043	0.043	0.000	0.000	0.000	0.000
9	B	10	GLN	0	0.053	0.007	20.004	0.031	0.031	0.000	0.000	0.000	0.000
10	B	11	TRP	0	-0.011	-0.010	21.115	0.017	0.017	0.000	0.000	0.000	0.000
11	B	12	GLN	0	0.019	0.011	21.124	0.027	0.027	0.000	0.000	0.000	0.000
12	B	13	LYS	1	0.987	1.013	24.523	0.141	0.141	0.000	0.000	0.000	0.000
13	B	14	LEU	0	-0.023	-0.011	24.943	0.016	0.016	0.000	0.000	0.000	0.000
14	B	15	THR	0	-0.036	-0.029	26.106	0.008	0.008	0.000	0.000	0.000	0.000
15	B	16	GLN	0	-0.021	-0.008	28.741	0.008	0.008	0.000	0.000	0.000	0.000
16	B	17	SER	0	-0.110	-0.051	30.645	0.009	0.009	0.000	0.000	0.000	0.000
17	B	18	ARG	1	0.882	0.953	29.928	0.130	0.130	0.000	0.000	0.000	0.000
18	B	19	GLU	-1	-0.747	-0.863	33.446	-0.105	-0.105	0.000	0.000	0.000	0.000
19	B	20	LYS	1	0.829	0.905	35.352	0.103	0.103	0.000	0.000	0.000	0.000
20	B	21	GLN	0	-0.040	-0.029	30.088	-0.009	-0.009	0.000	0.000	0.000	0.000
21	B	22	THR	0	-0.043	-0.014	35.397	0.004	0.004	0.000	0.000	0.000	0.000
22	B	23	THR	0	0.001	0.008	34.599	0.001	0.001	0.000	0.000	0.000	0.000
23	B	24	VAL	0	0.016	0.002	36.040	-0.001	-0.001	0.000	0.000	0.000	0.000
24	B	25	ILE	0	-0.002	0.014	32.273	-0.003	-0.003	0.000	0.000	0.000	0.000
25	B	26	THR	0	0.001	-0.031	28.092	0.009	0.009	0.000	0.000	0.000	0.000
26	B	27	PRO	0	0.031	0.006	30.321	0.004	0.004	0.000	0.000	0.000	0.000
27	B	28	LEU	0	-0.049	-0.028	25.305	0.009	0.009	0.000	0.000	0.000	0.000
28	B	29	GLY	0	-0.044	-0.006	29.195	0.001	0.001	0.000	0.000	0.000	0.000
29	B	30	MET	0	-0.020	0.002	24.844	-0.005	-0.005	0.000	0.000	0.000	0.000
30	B	31	MET	0	-0.010	-0.022	29.225	0.008	0.008	0.000	0.000	0.000	0.000
31	B	32	MET	0	0.026	0.026	26.499	-0.008	-0.008	0.000	0.000	0.000	0.000
32	B	33	LEU	0	-0.001	-0.002	29.232	0.010	0.010	0.000	0.000	0.000	0.000
33	B	34	GLU	-1	-0.830	-0.908	29.407	-0.173	-0.173	0.000	0.000	0.000	0.000
34	B	35	ILE	0	0.030	-0.005	31.762	0.010	0.010	0.000	0.000	0.000	0.000
35	B	36	GLN	0	-0.004	0.010	33.043	-0.011	-0.011	0.000	0.000	0.000	0.000
36	B	37	GLY	0	-0.015	-0.018	33.861	0.008	0.008	0.000	0.000	0.000	0.000
37	B	38	GLU	-1	-0.908	-0.932	31.685	-0.133	-0.133	0.000	0.000	0.000	0.000
38	B	39	LEU	0	-0.048	-0.023	33.234	0.007	0.007	0.000	0.000	0.000	0.000
39	B	40	GLU	-1	-0.850	-0.916	34.147	-0.094	-0.094	0.000	0.000	0.000	0.000
40	B	41	LEU	0	-0.026	-0.003	33.151	0.005	0.005	0.000	0.000	0.000	0.000
41	B	42	PRO	0	-0.009	-0.018	36.367	0.000	0.000	0.000	0.000	0.000	0.000
42	B	43	LYS	1	0.859	0.909	34.299	0.088	0.088	0.000	0.000	0.000	0.000
43	B	44	ASP	-1	-0.788	-0.862	34.705	-0.065	-0.065	0.000	0.000	0.000	0.000
44	B	45	PHE	0	0.022	-0.003	33.573	0.004	0.004	0.000	0.000	0.000	0.000
45	B	46	ALA	0	0.061	0.046	36.949	0.003	0.003	0.000	0.000	0.000	0.000
46	B	47	SER	0	-0.070	-0.083	38.602	0.005	0.005	0.000	0.000	0.000	0.000
47	B	48	LEU	0	-0.058	-0.037	40.706	0.003	0.003	0.000	0.000	0.000	0.000
48	B	49	ALA	0	0.027	0.020	40.107	0.002	0.002	0.000	0.000	0.000	0.000
49	B	50	ARG	1	0.919	0.955	40.564	0.054	0.054	0.000	0.000	0.000	0.000
50	B	51	ARG	1	0.888	0.961	44.683	0.049	0.049	0.000	0.000	0.000	0.000
51	B	52	ASP	-1	-0.808	-0.899	44.571	-0.059	-0.059	0.000	0.000	0.000	0.000
52	B	53	SER	0	-0.024	-0.007	46.718	0.002	0.002	0.000	0.000	0.000	0.000
53	B	54	PRO	0	0.041	0.015	48.241	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	55	ASN	0	-0.018	-0.018	49.820	0.000	0.000	0.000	0.000	0.000	0.000
55	B	56	GLU	-1	-0.820	-0.891	46.865	-0.058	-0.058	0.000	0.000	0.000	0.000
56	B	57	GLY	0	0.054	0.039	45.866	-0.002	-0.002	0.000	0.000	0.000	0.000
57	B	58	ARG	1	0.805	0.903	42.460	0.065	0.065	0.000	0.000	0.000	0.000
58	B	59	PHE	0	0.022	0.013	38.282	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	60	SER	0	-0.030	0.000	38.866	0.003	0.003	0.000	0.000	0.000	0.000
60	B	61	GLU	-1	-0.892	-0.943	36.311	-0.071	-0.071	0.000	0.000	0.000	0.000
61	B	62	GLN	0	-0.108	-0.072	34.065	0.000	0.000	0.000	0.000	0.000	0.000
62	B	63	ASP	-1	-0.908	-0.951	29.630	-0.103	-0.103	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.032	0.035	31.124	-0.004	-0.004	0.000	0.000	0.000	0.000
64	B	65	GLU	-1	-0.950	-0.961	28.177	-0.126	-0.126	0.000	0.000	0.000	0.000
65	B	66	THR	0	-0.070	-0.042	32.713	0.006	0.006	0.000	0.000	0.000	0.000
66	B	67	LEU	0	0.037	0.010	32.365	-0.004	-0.004	0.000	0.000	0.000	0.000
67	B	68	ILE	0	-0.030	-0.012	35.307	0.006	0.006	0.000	0.000	0.000	0.000
68	B	69	ARG	1	0.860	0.917	36.763	0.064	0.064	0.000	0.000	0.000	0.000
69	B	70	PHE	0	0.029	-0.007	34.115	0.006	0.006	0.000	0.000	0.000	0.000
70	B	71	GLY	0	0.023	-0.010	39.076	0.003	0.003	0.000	0.000	0.000	0.000
71	B	72	SER	0	-0.083	-0.030	40.525	0.002	0.002	0.000	0.000	0.000	0.000
72	B	73	LEU	0	0.037	0.024	36.691	0.000	0.000	0.000	0.000	0.000	0.000
73	B	74	GLN	0	-0.029	-0.004	40.699	0.002	0.002	0.000	0.000	0.000	0.000
74	B	75	ILE	0	0.014	-0.012	38.691	-0.002	-0.002	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.873	-0.937	42.694	-0.069	-0.069	0.000	0.000	0.000	0.000
76	B	77	GLY	0	0.006	0.009	44.632	0.002	0.002	0.000	0.000	0.000	0.000
77	B	78	GLU	-1	-0.823	-0.946	40.302	-0.095	-0.095	0.000	0.000	0.000	0.000
78	B	79	ARG	1	0.852	0.974	41.171	0.067	0.067	0.000	0.000	0.000	0.000
79	B	80	ALA	0	0.034	0.011	40.145	-0.001	-0.001	0.000	0.000	0.000	0.000
80	B	81	THR	0	-0.061	-0.027	42.060	0.003	0.003	0.000	0.000	0.000	0.000
81	B	82	LEU	0	0.026	0.026	37.575	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	83	PHE	0	-0.032	-0.020	41.463	0.004	0.004	0.000	0.000	0.000	0.000
83	B	84	VAL	0	0.057	0.031	39.311	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	85	GLY	0	0.004	0.004	41.926	0.004	0.004	0.000	0.000	0.000	0.000
85	B	86	LYS	1	0.798	0.866	43.623	0.056	0.056	0.000	0.000	0.000	0.000
86	B	87	LYS	1	0.950	0.965	46.443	0.055	0.055	0.000	0.000	0.000	0.000
87	B	88	GLN	0	0.008	0.026	42.309	-0.001	-0.001	0.000	0.000	0.000	0.000
88	B	89	ARG	1	0.914	0.961	45.051	0.061	0.061	0.000	0.000	0.000	0.000
89	B	90	LEU	0	0.026	0.026	39.240	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	LEU	0	-0.014	-0.015	42.748	0.000	0.000	0.000	0.000	0.000	0.000
91	B	92	GLY	0	0.044	0.014	39.824	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	93	LYS	1	0.855	0.930	38.392	0.109	0.109	0.000	0.000	0.000	0.000
93	B	94	VAL	0	0.002	-0.001	36.212	-0.007	-0.007	0.000	0.000	0.000	0.000
94	B	95	THR	0	-0.055	-0.027	33.663	0.006	0.006	0.000	0.000	0.000	0.000
95	B	96	LYS	1	0.941	0.969	32.914	0.133	0.133	0.000	0.000	0.000	0.000
96	B	97	LEU	0	-0.058	-0.045	26.710	0.005	0.005	0.000	0.000	0.000	0.000
97	B	98	ASP	-1	-0.882	-0.935	28.661	-0.187	-0.187	0.000	0.000	0.000	0.000
98	B	99	VAL	0	-0.026	-0.008	23.427	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	100	PRO	0	-0.048	-0.033	24.777	-0.002	-0.002	0.000	0.000	0.000	0.000
100	B	101	MET	0	0.023	0.018	20.629	-0.021	-0.021	0.000	0.000	0.000	0.000
101	B	102	GLY	0	-0.006	0.011	19.455	0.020	0.020	0.000	0.000	0.000	0.000
102	B	103	ILE	0	0.003	0.002	19.343	-0.018	-0.018	0.000	0.000	0.000	0.000
103	B	104	MET	0	-0.011	-0.015	14.524	-0.023	-0.023	0.000	0.000	0.000	0.000
104	B	105	HIS	0	0.032	0.025	15.812	-0.012	-0.012	0.000	0.000	0.000	0.000
105	B	106	PHE	0	0.029	-0.003	9.503	-0.046	-0.046	0.000	0.000	0.000	0.000
106	B	107	ASN	0	-0.012	-0.004	11.940	0.066	0.066	0.000	0.000	0.000	0.000
107	B	108	SER	0	0.064	0.006	9.828	-0.024	-0.024	0.000	0.000	0.000	0.000
108	B	109	LYS	1	0.871	0.945	9.704	0.136	0.136	0.000	0.000	0.000	0.000
109	B	110	ASP	-1	-0.816	-0.900	9.865	-0.145	-0.145	0.000	0.000	0.000	0.000
110	B	111	ASN	0	-0.028	-0.001	5.116	-0.122	-0.122	0.000	0.000	0.000	0.000
111	B	112	LYS	1	0.902	0.943	6.466	0.130	0.130	0.000	0.000	0.000	0.000
112	B	113	VAL	0	-0.018	-0.012	9.156	0.035	0.035	0.000	0.000	0.000	0.000
113	B	114	GLU	-1	-0.937	-0.947	11.400	-0.278	-0.278	0.000	0.000	0.000	0.000
114	B	115	LEU	0	-0.039	-0.018	15.002	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	116	VAL	0	0.014	-0.002	17.730	0.034	0.034	0.000	0.000	0.000	0.000
116	B	117	ASP	-1	-0.693	-0.854	20.481	-0.171	-0.171	0.000	0.000	0.000	0.000
117	B	118	VAL	0	-0.078	-0.024	22.041	-0.027	-0.027	0.000	0.000	0.000	0.000
118	B	119	MET	0	-0.015	0.008	24.180	0.025	0.025	0.000	0.000	0.000	0.000
119	B	120	LYS	1	0.979	0.975	26.362	0.179	0.179	0.000	0.000	0.000	0.000
120	B	121	TYR	0	0.031	0.023	29.092	0.008	0.008	0.000	0.000	0.000	0.000
121	B	122	LYS	1	0.885	0.938	29.264	0.161	0.161	0.000	0.000	0.000	0.000
122	B	123	VAL	0	-0.039	-0.012	31.733	0.009	0.009	0.000	0.000	0.000	0.000
123	B	124	ILE	0	-0.012	-0.007	32.891	-0.004	-0.004	0.000	0.000	0.000	0.000
124	B	125	PHE	0	-0.001	-0.012	35.079	0.008	0.008	0.000	0.000	0.000	0.000
125	B	126	LYS	1	0.926	0.959	33.517	0.123	0.123	0.000	0.000	0.000	0.000
126	B	127	ASP	-1	-0.898	-0.941	38.270	-0.084	-0.084	0.000	0.000	0.000	0.000
127	B	128	ARG	1	0.934	0.962	41.716	0.069	0.069	0.000	0.000	0.000	0.000
128	B	129	PRO	0	0.019	0.005	41.645	0.002	0.002	0.000	0.000	0.000	0.000
129	B	130	LEU	0	-0.039	-0.018	44.248	0.004	0.004	0.000	0.000	0.000	0.000
130	B	131	PRO	0	0.058	0.025	47.686	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	132	ILE	0	0.012	0.013	48.108	-0.001	-0.001	0.000	0.000	0.000	0.000
132	B	133	MET	0	0.020	0.010	50.585	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)