FMO DATABASE

FMODB ID: 43MKN

Calculation Name: 2BHM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BHM

Chain ID: A

ChEMBL ID:

UniProt ID: Q7CEG3

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	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	138
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1206934.688959
FMO2-HF: Nuclear repulsion	1152526.502072
FMO2-HF: Total energy	-54408.186886
FMO2-MP2: Total energy	-54567.744155

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:97:SER)

Summations of interaction energy for fragment #1(A:97:SER)

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.
-29.534	-20.507	6.473	-7.122	-8.38	0.001

Interaction energy analysis for fragmet #1(A:97:SER)

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 : -0.008

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

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	99	ASP	-1	-0.823	-0.928	2.500	-15.979	-9.770	1.332	-3.653	-3.889	-0.029
4	A	100	THR	0	-0.009	0.002	2.016	-11.242	-8.850	5.136	-3.330	-4.199	0.030
5	A	101	VAL	0	-0.026	-0.015	4.234	-0.901	-0.475	0.005	-0.139	-0.292	0.000
6	A	102	MET	0	0.026	0.023	6.210	0.082	0.082	0.000	0.000	0.000	0.000
7	A	103	ASP	-1	-0.753	-0.850	6.931	-0.432	-0.432	0.000	0.000	0.000	0.000
8	A	104	LYS	1	0.885	0.950	6.584	-1.435	-1.435	0.000	0.000	0.000	0.000
9	A	105	TYR	0	-0.017	0.009	10.070	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	106	TRP	0	0.048	0.003	11.249	0.023	0.023	0.000	0.000	0.000	0.000
11	A	107	LEU	0	-0.007	0.002	11.072	0.011	0.011	0.000	0.000	0.000	0.000
12	A	108	SER	0	-0.006	-0.006	14.079	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	109	GLN	0	-0.019	-0.012	15.906	0.014	0.014	0.000	0.000	0.000	0.000
14	A	110	TYR	0	0.003	0.004	17.454	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	111	VAL	0	0.034	0.016	18.096	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	112	ILE	0	-0.019	-0.003	19.260	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	113	ALA	0	0.023	0.033	21.899	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	114	ARG	1	0.862	0.936	23.182	0.005	0.005	0.000	0.000	0.000	0.000
19	A	115	GLU	-1	-0.844	-0.914	23.581	0.059	0.059	0.000	0.000	0.000	0.000
20	A	116	THR	0	-0.069	-0.043	25.207	0.011	0.011	0.000	0.000	0.000	0.000
21	A	117	TYR	0	-0.071	-0.013	27.619	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	118	ASP	-1	-0.836	-0.950	31.310	0.050	0.050	0.000	0.000	0.000	0.000
23	A	119	TRP	0	0.035	0.020	32.946	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	120	TYR	0	-0.038	-0.029	34.964	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	121	THR	0	-0.048	-0.008	28.593	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	122	LEU	0	0.002	0.009	30.664	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	123	GLN	0	0.020	0.008	31.202	0.000	0.000	0.000	0.000	0.000	0.000
28	A	124	LYS	1	1.008	1.010	25.927	0.001	0.001	0.000	0.000	0.000	0.000
29	A	125	ASP	-1	-0.847	-0.926	26.468	0.014	0.014	0.000	0.000	0.000	0.000
30	A	126	TYR	0	-0.025	-0.011	26.515	-0.008	-0.008	0.000	0.000	0.000	0.000
31	A	127	GLU	-1	-0.957	-0.987	28.035	-0.063	-0.063	0.000	0.000	0.000	0.000
32	A	128	THR	0	-0.070	-0.039	22.108	-0.015	-0.015	0.000	0.000	0.000	0.000
33	A	129	VAL	0	-0.023	-0.020	23.061	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	130	GLY	0	-0.016	0.002	23.692	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	131	MET	0	-0.041	-0.018	23.254	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	132	LEU	0	-0.019	0.007	18.139	-0.023	-0.023	0.000	0.000	0.000	0.000
37	A	133	SER	0	-0.052	-0.017	19.653	0.000	0.000	0.000	0.000	0.000	0.000
38	A	134	SER	0	0.025	0.029	21.886	0.000	0.000	0.000	0.000	0.000	0.000
39	A	135	PRO	0	0.044	0.008	23.507	0.014	0.014	0.000	0.000	0.000	0.000
40	A	136	SER	0	-0.024	-0.005	25.534	0.013	0.013	0.000	0.000	0.000	0.000
41	A	137	GLU	-1	-0.769	-0.902	22.495	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	138	GLY	0	0.037	0.032	25.718	0.013	0.013	0.000	0.000	0.000	0.000
43	A	139	GLN	0	-0.031	-0.028	27.249	0.010	0.010	0.000	0.000	0.000	0.000
44	A	140	SER	0	0.012	0.013	28.036	0.011	0.011	0.000	0.000	0.000	0.000
45	A	141	TYR	0	0.008	0.034	26.819	0.005	0.005	0.000	0.000	0.000	0.000
46	A	142	ALA	0	0.055	0.014	28.917	0.007	0.007	0.000	0.000	0.000	0.000
47	A	143	SER	0	-0.043	-0.037	31.847	0.006	0.006	0.000	0.000	0.000	0.000
48	A	144	GLN	0	-0.057	-0.037	30.159	0.001	0.001	0.000	0.000	0.000	0.000
49	A	145	PHE	0	-0.002	-0.008	30.816	0.005	0.005	0.000	0.000	0.000	0.000
50	A	146	GLN	0	0.010	0.015	35.858	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	147	GLY	0	-0.035	-0.016	38.018	0.004	0.004	0.000	0.000	0.000	0.000
52	A	148	ASP	-1	-0.916	-0.965	41.444	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	149	LYS	1	0.854	0.939	37.663	0.005	0.005	0.000	0.000	0.000	0.000
54	A	150	ALA	0	-0.012	0.006	38.595	0.003	0.003	0.000	0.000	0.000	0.000
55	A	151	LEU	0	0.036	0.008	33.627	0.002	0.002	0.000	0.000	0.000	0.000
56	A	152	ASP	-1	-0.839	-0.933	37.101	0.003	0.003	0.000	0.000	0.000	0.000
57	A	153	LYS	1	0.894	0.952	38.549	0.005	0.005	0.000	0.000	0.000	0.000
58	A	154	GLN	0	-0.053	-0.030	40.366	0.004	0.004	0.000	0.000	0.000	0.000
59	A	155	TYR	0	-0.038	-0.014	35.439	0.003	0.003	0.000	0.000	0.000	0.000
60	A	156	GLY	0	0.061	0.040	39.995	0.002	0.002	0.000	0.000	0.000	0.000
61	A	157	SER	0	-0.018	-0.038	38.682	0.002	0.002	0.000	0.000	0.000	0.000
62	A	158	ASN	0	-0.028	-0.005	39.798	0.005	0.005	0.000	0.000	0.000	0.000
63	A	159	VAL	0	-0.002	0.009	35.681	0.004	0.004	0.000	0.000	0.000	0.000
64	A	160	ARG	1	0.960	0.984	29.879	-0.069	-0.069	0.000	0.000	0.000	0.000
65	A	161	THR	0	0.008	0.003	28.976	0.005	0.005	0.000	0.000	0.000	0.000
66	A	162	SER	0	0.003	0.001	27.756	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	163	VAL	0	0.044	0.018	21.817	0.007	0.007	0.000	0.000	0.000	0.000
68	A	164	THR	0	-0.046	-0.022	21.706	0.005	0.005	0.000	0.000	0.000	0.000
69	A	165	ILE	0	0.008	0.008	15.596	0.005	0.005	0.000	0.000	0.000	0.000
70	A	166	VAL	0	-0.013	-0.001	18.189	0.023	0.023	0.000	0.000	0.000	0.000
71	A	167	SER	0	-0.049	-0.032	13.920	0.063	0.063	0.000	0.000	0.000	0.000
72	A	168	ILE	0	0.039	0.021	10.838	-0.055	-0.055	0.000	0.000	0.000	0.000
73	A	169	VAL	0	-0.041	-0.021	9.984	0.172	0.172	0.000	0.000	0.000	0.000
74	A	170	PRO	0	0.016	0.014	6.970	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	171	ASN	0	0.050	0.030	9.227	0.045	0.045	0.000	0.000	0.000	0.000
76	A	172	GLY	0	0.011	0.000	7.302	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	173	LYS	1	0.890	0.929	8.011	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	174	GLY	0	0.040	0.032	10.716	0.023	0.023	0.000	0.000	0.000	0.000
79	A	175	ILE	0	-0.007	0.001	12.376	0.027	0.027	0.000	0.000	0.000	0.000
80	A	176	GLY	0	-0.012	-0.008	12.346	0.056	0.056	0.000	0.000	0.000	0.000
81	A	177	THR	0	-0.023	0.004	13.423	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	178	VAL	0	0.005	0.001	14.082	0.081	0.081	0.000	0.000	0.000	0.000
83	A	179	ARG	1	0.877	0.949	16.410	-0.286	-0.286	0.000	0.000	0.000	0.000
84	A	180	PHE	0	-0.016	-0.020	18.245	0.026	0.026	0.000	0.000	0.000	0.000
85	A	181	ALA	0	0.038	0.026	20.950	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	182	LYS	1	0.911	0.955	24.455	-0.072	-0.072	0.000	0.000	0.000	0.000
87	A	183	THR	0	0.018	0.020	27.255	0.002	0.002	0.000	0.000	0.000	0.000
88	A	184	THR	0	0.010	0.009	30.118	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	185	LYS	1	0.946	0.982	33.361	-0.087	-0.087	0.000	0.000	0.000	0.000
90	A	186	ARG	1	0.972	0.982	36.408	-0.047	-0.047	0.000	0.000	0.000	0.000
91	A	187	THR	0	-0.006	0.013	39.588	0.003	0.003	0.000	0.000	0.000	0.000
92	A	188	ASN	0	-0.065	-0.061	41.516	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	189	GLU	-1	-0.904	-0.926	43.507	0.044	0.044	0.000	0.000	0.000	0.000
94	A	190	THR	0	-0.025	-0.031	42.168	0.004	0.004	0.000	0.000	0.000	0.000
95	A	191	GLY	0	-0.014	-0.004	40.165	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	192	ASP	-1	-0.916	-0.956	35.069	0.097	0.097	0.000	0.000	0.000	0.000
97	A	193	GLY	0	-0.083	-0.038	34.678	0.003	0.003	0.000	0.000	0.000	0.000
98	A	194	GLU	-1	-0.944	-0.973	34.489	0.070	0.070	0.000	0.000	0.000	0.000
99	A	195	THR	0	-0.004	-0.015	28.292	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	196	THR	0	-0.051	-0.007	28.813	0.003	0.003	0.000	0.000	0.000	0.000
101	A	197	HIS	0	0.031	0.007	24.744	0.014	0.014	0.000	0.000	0.000	0.000
102	A	198	TRP	0	-0.019	-0.023	23.871	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	199	ILE	0	-0.008	-0.002	19.202	0.031	0.031	0.000	0.000	0.000	0.000
104	A	200	ALA	0	0.020	0.020	19.316	-0.024	-0.024	0.000	0.000	0.000	0.000
105	A	201	THR	0	-0.049	-0.030	18.222	0.033	0.033	0.000	0.000	0.000	0.000
106	A	202	ILE	0	-0.039	-0.035	15.992	-0.026	-0.026	0.000	0.000	0.000	0.000
107	A	203	GLY	0	0.011	0.021	15.765	0.004	0.004	0.000	0.000	0.000	0.000
108	A	204	TYR	0	-0.082	-0.059	8.654	0.062	0.062	0.000	0.000	0.000	0.000
109	A	205	GLN	0	0.017	0.009	13.097	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	206	TYR	0	-0.035	-0.057	8.923	0.048	0.048	0.000	0.000	0.000	0.000
111	A	207	VAL	0	-0.030	-0.024	13.657	-0.027	-0.027	0.000	0.000	0.000	0.000
112	A	208	ASN	0	0.042	0.012	17.048	-0.033	-0.033	0.000	0.000	0.000	0.000
113	A	209	PRO	0	0.105	0.030	15.577	0.055	0.055	0.000	0.000	0.000	0.000
114	A	210	SER	0	-0.096	-0.045	18.682	0.053	0.053	0.000	0.000	0.000	0.000
115	A	211	LEU	0	0.002	0.007	21.429	0.024	0.024	0.000	0.000	0.000	0.000
116	A	212	MET	0	-0.019	0.051	18.610	0.030	0.030	0.000	0.000	0.000	0.000
117	A	213	SER	0	0.028	0.006	24.102	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	214	GLU	-1	-0.907	-0.971	24.468	-0.183	-0.183	0.000	0.000	0.000	0.000
119	A	215	SER	0	-0.008	-0.019	24.604	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	216	ALA	0	0.032	0.018	24.165	0.006	0.006	0.000	0.000	0.000	0.000
121	A	217	ARG	1	0.892	0.939	19.741	0.262	0.262	0.000	0.000	0.000	0.000
122	A	218	LEU	0	-0.032	-0.006	20.407	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	219	THR	0	-0.037	-0.017	21.717	0.006	0.006	0.000	0.000	0.000	0.000
124	A	220	ASN	0	0.018	0.018	17.194	-0.019	-0.019	0.000	0.000	0.000	0.000
125	A	221	PRO	0	0.002	0.005	15.577	-0.032	-0.032	0.000	0.000	0.000	0.000
126	A	222	LEU	0	-0.001	-0.014	10.586	-0.047	-0.047	0.000	0.000	0.000	0.000
127	A	223	GLY	0	0.022	0.001	14.341	-0.053	-0.053	0.000	0.000	0.000	0.000
128	A	224	PHE	0	-0.026	0.005	12.596	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	225	ASN	0	-0.006	-0.018	15.171	0.063	0.063	0.000	0.000	0.000	0.000
130	A	226	VAL	0	0.006	-0.017	16.849	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	227	THR	0	-0.064	-0.050	18.392	0.013	0.013	0.000	0.000	0.000	0.000
132	A	228	SER	0	-0.015	-0.002	19.764	0.015	0.015	0.000	0.000	0.000	0.000
133	A	229	TYR	0	-0.064	-0.067	20.049	0.010	0.010	0.000	0.000	0.000	0.000
134	A	230	ARG	1	0.836	0.890	21.872	-0.046	-0.046	0.000	0.000	0.000	0.000
135	A	231	VAL	0	0.002	0.016	22.469	0.017	0.017	0.000	0.000	0.000	0.000
136	A	232	ASP	-1	-0.831	-0.875	23.999	0.057	0.057	0.000	0.000	0.000	0.000
137	A	233	PRO	0	0.024	-0.003	25.054	0.014	0.014	0.000	0.000	0.000	0.000
138	A	234	GLU	-1	-0.860	-0.914	22.502	0.208	0.208	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:97:SER)