FMO DATABASE

FMODB ID: N3MVQ

Calculation Name: 1BM9-A-Xray308

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BM9

Chain ID: A

ChEMBL ID:

UniProt ID: P0CI76

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	121
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1022163.586136
FMO2-HF: Nuclear repulsion	972721.885059
FMO2-HF: Total energy	-49441.701077
FMO2-MP2: Total energy	-49587.676603

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:2:ACE )

Summations of interaction energy for fragment #1(A:2:ACE )

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.
2.832	3.721	-0.005	-0.389	-0.496	0

Interaction energy analysis for fragmet #1(A:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.013

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].
3	A	4	GLU	-1	-0.967	-0.977	3.845	0.630	1.485	-0.005	-0.382	-0.468
4	A	5	LYS	1	0.951	0.971	7.115	0.682	0.682	0.000	0.000	0.000
5	A	6	ARG	1	0.922	0.955	6.153	1.936	1.936	0.000	0.000	0.000
6	A	7	SER	0	-0.016	-0.013	8.883	0.008	0.008	0.000	0.000	0.000
7	A	8	SER	0	-0.003	0.003	7.148	0.044	0.044	0.000	0.000	0.000
8	A	9	THR	0	-0.039	-0.016	8.827	-0.033	-0.033	0.000	0.000	0.000
9	A	10	GLY	0	0.045	0.031	11.363	0.028	0.028	0.000	0.000	0.000
10	A	11	PHE	0	0.021	0.007	13.240	0.022	0.022	0.000	0.000	0.000
11	A	12	LEU	0	0.035	0.014	14.041	0.007	0.007	0.000	0.000	0.000
12	A	13	VAL	0	0.048	0.017	15.534	-0.028	-0.028	0.000	0.000	0.000
13	A	14	LYS	1	0.958	0.970	17.980	0.039	0.039	0.000	0.000	0.000
14	A	15	GLN	0	0.104	0.040	21.646	0.001	0.001	0.000	0.000	0.000
15	A	16	ARG	1	0.965	0.974	24.000	0.038	0.038	0.000	0.000	0.000
16	A	17	ALA	0	-0.015	0.008	19.685	-0.003	-0.003	0.000	0.000	0.000
17	A	18	PHE	0	0.013	0.011	19.187	-0.003	-0.003	0.000	0.000	0.000
18	A	19	LEU	0	-0.009	-0.023	21.263	0.003	0.003	0.000	0.000	0.000
19	A	20	LYS	1	0.878	0.935	22.959	0.056	0.056	0.000	0.000	0.000
20	A	21	LEU	0	0.034	0.031	17.759	-0.003	-0.003	0.000	0.000	0.000
21	A	22	TYR	0	0.046	0.015	21.582	0.002	0.002	0.000	0.000	0.000
22	A	23	MET	0	-0.023	-0.006	24.093	-0.001	-0.001	0.000	0.000	0.000
23	A	24	ILE	0	-0.004	0.017	22.786	-0.001	-0.001	0.000	0.000	0.000
24	A	25	THR	0	-0.004	-0.010	22.401	0.000	0.000	0.000	0.000	0.000
25	A	26	MET	0	-0.043	-0.026	24.686	0.001	0.001	0.000	0.000	0.000
26	A	27	THR	0	-0.046	-0.029	28.034	0.001	0.001	0.000	0.000	0.000
27	A	28	GLU	-1	-0.847	-0.923	23.372	-0.021	-0.021	0.000	0.000	0.000
28	A	29	GLN	0	-0.003	0.026	26.320	0.002	0.002	0.000	0.000	0.000
29	A	30	GLU	-1	-0.931	-0.950	30.068	-0.004	-0.004	0.000	0.000	0.000
30	A	31	ARG	1	0.862	0.919	28.591	-0.015	-0.015	0.000	0.000	0.000
31	A	32	LEU	0	-0.025	-0.006	29.861	0.002	0.002	0.000	0.000	0.000
32	A	33	TYR	0	0.022	-0.007	33.161	-0.003	-0.003	0.000	0.000	0.000
33	A	34	GLY	0	-0.008	-0.015	36.520	0.001	0.001	0.000	0.000	0.000
34	A	35	LEU	0	-0.003	0.006	37.179	0.001	0.001	0.000	0.000	0.000
35	A	36	LYS	1	0.974	0.990	36.165	-0.005	-0.005	0.000	0.000	0.000
36	A	37	LEU	0	0.011	0.012	31.190	0.003	0.003	0.000	0.000	0.000
37	A	38	LEU	0	-0.010	-0.005	33.468	0.002	0.002	0.000	0.000	0.000
38	A	39	GLU	-1	-0.869	-0.954	34.227	0.009	0.009	0.000	0.000	0.000
39	A	40	VAL	0	-0.018	-0.005	31.936	0.003	0.003	0.000	0.000	0.000
40	A	41	LEU	0	-0.005	-0.007	28.095	0.003	0.003	0.000	0.000	0.000
41	A	42	ARG	1	0.888	0.933	29.979	-0.008	-0.008	0.000	0.000	0.000
42	A	43	SER	0	-0.007	0.005	31.965	0.005	0.005	0.000	0.000	0.000
43	A	44	GLU	-1	-0.942	-0.959	26.989	0.039	0.039	0.000	0.000	0.000
44	A	45	PHE	0	0.000	0.007	24.020	0.004	0.004	0.000	0.000	0.000
45	A	46	LYS	1	0.832	0.895	28.464	-0.039	-0.039	0.000	0.000	0.000
46	A	47	GLU	-1	-0.866	-0.924	28.023	0.052	0.052	0.000	0.000	0.000
47	A	48	ILE	0	-0.011	-0.004	24.067	0.003	0.003	0.000	0.000	0.000
48	A	49	GLY	0	0.050	0.042	27.448	0.002	0.002	0.000	0.000	0.000
49	A	50	PHE	0	-0.066	-0.021	25.907	-0.005	-0.005	0.000	0.000	0.000
50	A	51	LYS	1	0.934	0.952	28.369	-0.020	-0.020	0.000	0.000	0.000
51	A	52	PRO	0	-0.018	0.009	28.410	-0.004	-0.004	0.000	0.000	0.000
52	A	53	ASN	0	0.019	-0.015	30.123	0.002	0.002	0.000	0.000	0.000
53	A	54	HIS	0	0.022	0.006	32.168	-0.002	-0.002	0.000	0.000	0.000
54	A	55	THR	0	0.090	0.031	34.154	-0.001	-0.001	0.000	0.000	0.000
55	A	56	GLU	-1	-0.872	-0.919	28.401	-0.019	-0.019	0.000	0.000	0.000
56	A	57	VAL	0	0.011	0.016	29.872	-0.004	-0.004	0.000	0.000	0.000
57	A	58	TYR	0	0.019	0.009	31.287	-0.003	-0.003	0.000	0.000	0.000
58	A	59	ARG	1	0.888	0.925	30.620	0.017	0.017	0.000	0.000	0.000
59	A	60	SER	0	-0.055	-0.045	27.189	-0.005	-0.005	0.000	0.000	0.000
60	A	61	LEU	0	0.024	0.011	28.811	-0.004	-0.004	0.000	0.000	0.000
61	A	62	HIS	0	-0.023	-0.007	31.226	-0.001	-0.001	0.000	0.000	0.000
62	A	63	GLU	-1	-0.732	-0.854	27.714	-0.049	-0.049	0.000	0.000	0.000
63	A	64	LEU	0	-0.012	0.001	25.363	-0.004	-0.004	0.000	0.000	0.000
64	A	65	LEU	0	-0.072	-0.034	29.075	-0.001	-0.001	0.000	0.000	0.000
65	A	66	ASP	-1	-0.926	-0.973	32.530	-0.039	-0.039	0.000	0.000	0.000
66	A	67	ASP	-1	-0.947	-0.969	27.049	-0.071	-0.071	0.000	0.000	0.000
67	A	68	GLY	0	-0.084	-0.036	29.504	-0.004	-0.004	0.000	0.000	0.000
68	A	69	ILE	0	0.016	0.009	24.995	0.000	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.011	-0.008	28.904	0.004	0.004	0.000	0.000	0.000
70	A	71	LYS	1	0.944	0.972	31.464	0.028	0.028	0.000	0.000	0.000
71	A	72	GLN	0	-0.006	-0.015	35.220	0.002	0.002	0.000	0.000	0.000
72	A	73	ILE	0	-0.002	0.010	37.863	-0.001	-0.001	0.000	0.000	0.000
73	A	74	LYS	1	0.863	0.919	40.411	0.017	0.017	0.000	0.000	0.000
74	A	75	VAL	0	0.044	0.023	43.410	0.000	0.000	0.000	0.000	0.000
75	A	76	LYS	1	0.889	0.929	46.460	0.012	0.012	0.000	0.000	0.000
76	A	77	LYS	1	0.931	0.956	48.195	0.002	0.002	0.000	0.000	0.000
77	A	78	GLU	-1	-0.876	-0.945	50.364	-0.005	-0.005	0.000	0.000	0.000
78	A	79	GLY	0	-0.019	0.012	53.500	0.000	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.041	-0.031	51.852	0.000	0.000	0.000	0.000	0.000
80	A	81	LYS	1	1.021	1.021	52.980	0.004	0.004	0.000	0.000	0.000
81	A	82	LEU	0	-0.033	-0.033	51.791	0.000	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.042	0.038	46.238	-0.001	-0.001	0.000	0.000	0.000
83	A	84	GLU	-1	-0.846	-0.908	44.761	-0.012	-0.012	0.000	0.000	0.000
84	A	85	VAL	0	0.020	0.013	42.363	0.001	0.001	0.000	0.000	0.000
85	A	86	VAL	0	-0.008	-0.003	38.492	-0.001	-0.001	0.000	0.000	0.000
86	A	87	LEU	0	0.030	0.015	35.833	0.002	0.002	0.000	0.000	0.000
87	A	88	TYR	0	-0.013	-0.001	32.933	-0.002	-0.002	0.000	0.000	0.000
88	A	89	GLN	0	0.049	0.013	32.817	0.000	0.000	0.000	0.000	0.000
89	A	90	PHE	0	0.029	0.002	26.328	-0.003	-0.003	0.000	0.000	0.000
90	A	91	LYS	1	0.863	0.941	31.115	0.047	0.047	0.000	0.000	0.000
91	A	92	ASP	-1	-0.811	-0.908	27.586	-0.078	-0.078	0.000	0.000	0.000
92	A	93	TYR	0	0.004	-0.006	24.098	-0.005	-0.005	0.000	0.000	0.000
93	A	94	GLU	-1	-0.798	-0.893	24.062	-0.085	-0.085	0.000	0.000	0.000
94	A	95	ALA	0	0.021	0.023	22.665	-0.013	-0.013	0.000	0.000	0.000
95	A	96	ALA	0	-0.022	-0.019	22.327	-0.007	-0.007	0.000	0.000	0.000
96	A	97	LYS	1	0.837	0.907	20.418	0.074	0.074	0.000	0.000	0.000
97	A	98	LEU	0	-0.042	-0.020	17.705	-0.015	-0.015	0.000	0.000	0.000
98	A	99	TYR	0	0.025	0.022	17.326	-0.016	-0.016	0.000	0.000	0.000
99	A	100	LYS	1	0.897	0.933	17.329	0.019	0.019	0.000	0.000	0.000
100	A	101	LYS	1	0.940	0.986	13.456	0.207	0.207	0.000	0.000	0.000
101	A	102	GLN	0	-0.005	-0.021	13.038	-0.028	-0.028	0.000	0.000	0.000
102	A	103	LEU	0	0.013	0.000	13.136	-0.012	-0.012	0.000	0.000	0.000
103	A	104	LYS	1	0.913	0.967	9.091	-0.108	-0.108	0.000	0.000	0.000
104	A	105	VAL	0	0.031	0.020	7.646	0.067	0.067	0.000	0.000	0.000
105	A	106	GLU	-1	-0.852	-0.910	9.054	-0.148	-0.148	0.000	0.000	0.000
106	A	107	LEU	0	0.015	0.014	11.668	0.060	0.060	0.000	0.000	0.000
107	A	108	ASP	-1	-0.799	-0.904	7.060	0.301	0.301	0.000	0.000	0.000
108	A	109	ARG	1	0.733	0.875	8.168	0.334	0.334	0.000	0.000	0.000
109	A	110	CYS	0	-0.044	-0.011	8.940	0.029	0.029	0.000	0.000	0.000
110	A	111	LYS	1	0.867	0.921	10.422	-0.414	-0.414	0.000	0.000	0.000
111	A	112	LYS	1	0.911	0.928	4.705	-1.080	-1.046	0.000	-0.007	-0.028
112	A	113	LEU	0	-0.021	0.002	10.059	-0.024	-0.024	0.000	0.000	0.000
113	A	114	ILE	0	-0.012	-0.011	12.394	-0.023	-0.023	0.000	0.000	0.000
114	A	115	GLU	-1	-0.811	-0.899	12.172	0.445	0.445	0.000	0.000	0.000
115	A	116	LYS	1	0.841	0.932	11.990	-0.237	-0.237	0.000	0.000	0.000
116	A	117	ALA	0	-0.021	-0.014	13.896	-0.028	-0.028	0.000	0.000	0.000
117	A	118	LEU	0	-0.005	0.003	17.207	-0.019	-0.019	0.000	0.000	0.000
118	A	119	SER	0	0.004	0.004	16.256	-0.003	-0.003	0.000	0.000	0.000
119	A	120	ASP	-1	-0.899	-0.951	16.411	0.207	0.207	0.000	0.000	0.000
120	A	121	ASN	0	-0.142	-0.089	19.001	-0.028	-0.028	0.000	0.000	0.000
121	A	122	PHE	-1	-0.960	-0.945	21.943	0.121	0.121	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ACE )