FMO DATABASE

FMODB ID: YY272

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1206935.880575
FMO2-HF: Nuclear repulsion	1152526.49656
FMO2-HF: Total energy	-54409.384016
FMO2-MP2: Total energy	-54568.851715

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.
-52.899	-58.863	37.805	-17.969	-13.871	-0.05

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 : -0.038 / q_NPA : -0.040

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	-0.771	-0.869	1.633	-33.329	-36.525	20.297	-10.656	-6.445	-0.091
4	A	100	THR	0	-0.037	-0.024	1.820	-14.697	-18.290	17.481	-6.972	-6.915	0.039
5	A	101	VAL	0	-0.018	-0.016	3.809	-1.915	-1.090	0.027	-0.341	-0.511	0.002
6	A	102	MET	0	0.005	0.019	5.957	-0.097	-0.097	0.000	0.000	0.000	0.000
7	A	103	ASP	-1	-0.756	-0.841	6.762	0.044	0.044	0.000	0.000	0.000	0.000
8	A	104	LYS	1	0.876	0.939	5.922	-2.785	-2.785	0.000	0.000	0.000	0.000
9	A	105	TYR	0	-0.029	-0.001	9.467	-0.118	-0.118	0.000	0.000	0.000	0.000
10	A	106	TRP	0	0.044	0.003	10.811	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	107	LEU	0	0.002	-0.001	10.643	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	108	SER	0	-0.010	-0.005	13.551	-0.050	-0.050	0.000	0.000	0.000	0.000
13	A	109	GLN	0	-0.002	0.000	15.393	-0.028	-0.028	0.000	0.000	0.000	0.000
14	A	110	TYR	0	-0.003	0.004	17.105	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	111	VAL	0	0.033	0.012	17.854	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	112	ILE	0	-0.018	-0.012	18.654	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	113	ALA	0	0.003	0.022	21.498	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	114	ARG	1	0.808	0.887	22.817	-0.092	-0.092	0.000	0.000	0.000	0.000
19	A	115	GLU	-1	-0.818	-0.879	22.943	0.150	0.150	0.000	0.000	0.000	0.000
20	A	116	THR	0	-0.040	-0.035	24.716	0.008	0.008	0.000	0.000	0.000	0.000
21	A	117	TYR	0	-0.076	-0.049	27.092	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	118	ASP	-1	-0.732	-0.857	30.843	0.099	0.099	0.000	0.000	0.000	0.000
23	A	119	TRP	0	0.007	0.012	32.573	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	120	TYR	0	-0.006	-0.004	34.771	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	121	THR	0	-0.047	-0.024	28.493	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	122	LEU	0	0.005	0.009	30.537	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	123	GLN	0	-0.043	-0.020	30.830	0.002	0.002	0.000	0.000	0.000	0.000
28	A	124	LYS	1	0.927	0.951	24.230	-0.090	-0.090	0.000	0.000	0.000	0.000
29	A	125	ASP	-1	-0.832	-0.891	25.899	0.095	0.095	0.000	0.000	0.000	0.000
30	A	126	TYR	0	0.018	0.005	26.046	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	127	GLU	-1	-0.902	-0.951	27.308	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	128	THR	0	-0.058	-0.050	21.799	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	129	VAL	0	-0.012	-0.005	22.537	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	130	GLY	0	-0.008	0.003	23.104	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	131	MET	0	-0.033	-0.005	22.732	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	132	LEU	0	-0.004	0.010	17.436	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	133	SER	0	-0.068	-0.029	19.100	0.017	0.017	0.000	0.000	0.000	0.000
38	A	134	SER	0	0.050	0.045	21.383	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	135	PRO	0	0.022	-0.002	23.341	0.016	0.016	0.000	0.000	0.000	0.000
40	A	136	SER	0	0.026	0.022	25.016	0.006	0.006	0.000	0.000	0.000	0.000
41	A	137	GLU	-1	-0.785	-0.891	22.447	0.055	0.055	0.000	0.000	0.000	0.000
42	A	138	GLY	0	0.029	0.030	25.497	0.013	0.013	0.000	0.000	0.000	0.000
43	A	139	GLN	0	-0.011	-0.025	27.215	0.003	0.003	0.000	0.000	0.000	0.000
44	A	140	SER	0	-0.037	-0.006	27.461	0.008	0.008	0.000	0.000	0.000	0.000
45	A	141	TYR	0	0.021	0.030	26.683	0.002	0.002	0.000	0.000	0.000	0.000
46	A	142	ALA	0	0.020	0.003	28.797	0.004	0.004	0.000	0.000	0.000	0.000
47	A	143	SER	0	-0.040	-0.025	31.793	0.003	0.003	0.000	0.000	0.000	0.000
48	A	144	GLN	0	-0.024	-0.016	29.784	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	145	PHE	0	0.005	-0.015	30.202	0.003	0.003	0.000	0.000	0.000	0.000
50	A	146	GLN	0	0.014	0.023	35.372	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	147	GLY	0	-0.014	-0.013	37.675	0.003	0.003	0.000	0.000	0.000	0.000
52	A	148	ASP	-1	-0.900	-0.956	41.248	0.028	0.028	0.000	0.000	0.000	0.000
53	A	149	LYS	1	0.878	0.939	37.560	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	150	ALA	0	-0.018	0.020	38.039	0.005	0.005	0.000	0.000	0.000	0.000
55	A	151	LEU	0	0.018	-0.001	33.132	0.001	0.001	0.000	0.000	0.000	0.000
56	A	152	ASP	-1	-0.786	-0.889	36.584	0.040	0.040	0.000	0.000	0.000	0.000
57	A	153	LYS	1	0.818	0.901	38.058	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	154	GLN	0	-0.067	-0.030	39.445	0.003	0.003	0.000	0.000	0.000	0.000
59	A	155	TYR	0	-0.021	-0.003	34.895	0.003	0.003	0.000	0.000	0.000	0.000
60	A	156	GLY	0	0.080	0.042	39.921	0.000	0.000	0.000	0.000	0.000	0.000
61	A	157	SER	0	-0.013	-0.026	38.510	0.004	0.004	0.000	0.000	0.000	0.000
62	A	158	ASN	0	-0.059	-0.019	39.388	0.004	0.004	0.000	0.000	0.000	0.000
63	A	159	VAL	0	-0.004	0.004	35.385	0.003	0.003	0.000	0.000	0.000	0.000
64	A	160	ARG	1	0.851	0.910	31.362	-0.120	-0.120	0.000	0.000	0.000	0.000
65	A	161	THR	0	0.019	0.010	28.606	0.003	0.003	0.000	0.000	0.000	0.000
66	A	162	SER	0	0.034	0.028	27.148	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	163	VAL	0	0.034	0.019	21.359	0.009	0.009	0.000	0.000	0.000	0.000
68	A	164	THR	0	-0.036	-0.023	21.650	0.001	0.001	0.000	0.000	0.000	0.000
69	A	165	ILE	0	-0.005	0.000	15.240	0.005	0.005	0.000	0.000	0.000	0.000
70	A	166	VAL	0	-0.005	0.003	17.869	0.015	0.015	0.000	0.000	0.000	0.000
71	A	167	SER	0	-0.028	-0.026	13.509	0.060	0.060	0.000	0.000	0.000	0.000
72	A	168	ILE	0	-0.003	0.009	10.377	-0.072	-0.072	0.000	0.000	0.000	0.000
73	A	169	VAL	0	-0.037	-0.019	9.215	0.294	0.294	0.000	0.000	0.000	0.000
74	A	170	PRO	0	0.034	0.025	6.517	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	171	ASN	0	0.024	0.008	8.366	0.146	0.146	0.000	0.000	0.000	0.000
76	A	172	GLY	0	0.003	0.005	7.196	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	173	LYS	1	0.867	0.920	8.010	-0.249	-0.249	0.000	0.000	0.000	0.000
78	A	174	GLY	0	0.062	0.046	10.594	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	175	ILE	0	0.004	0.006	12.243	0.003	0.003	0.000	0.000	0.000	0.000
80	A	176	GLY	0	-0.002	0.001	11.957	0.117	0.117	0.000	0.000	0.000	0.000
81	A	177	THR	0	-0.028	0.000	12.844	-0.083	-0.083	0.000	0.000	0.000	0.000
82	A	178	VAL	0	0.004	-0.008	13.455	0.137	0.137	0.000	0.000	0.000	0.000
83	A	179	ARG	1	0.808	0.868	15.801	-0.487	-0.487	0.000	0.000	0.000	0.000
84	A	180	PHE	0	-0.045	-0.036	17.811	0.042	0.042	0.000	0.000	0.000	0.000
85	A	181	ALA	0	0.068	0.040	20.444	-0.023	-0.023	0.000	0.000	0.000	0.000
86	A	182	LYS	1	0.847	0.921	23.998	-0.161	-0.161	0.000	0.000	0.000	0.000
87	A	183	THR	0	0.017	-0.008	26.826	0.005	0.005	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.038	-0.022	29.778	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	185	LYS	1	0.803	0.896	32.832	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	186	ARG	1	0.968	0.971	35.842	-0.088	-0.088	0.000	0.000	0.000	0.000
91	A	187	THR	0	-0.024	0.002	39.099	0.004	0.004	0.000	0.000	0.000	0.000
92	A	188	ASN	0	-0.047	-0.052	40.950	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	189	GLU	-1	-0.899	-0.922	43.147	0.071	0.071	0.000	0.000	0.000	0.000
94	A	190	THR	0	-0.021	-0.025	41.767	0.004	0.004	0.000	0.000	0.000	0.000
95	A	191	GLY	0	0.014	0.015	39.735	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	192	ASP	-1	-0.877	-0.949	34.440	0.146	0.146	0.000	0.000	0.000	0.000
97	A	193	GLY	0	0.003	0.017	34.333	0.006	0.006	0.000	0.000	0.000	0.000
98	A	194	GLU	-1	-0.910	-0.959	34.335	0.121	0.121	0.000	0.000	0.000	0.000
99	A	195	THR	0	0.004	0.016	28.352	0.007	0.007	0.000	0.000	0.000	0.000
100	A	196	THR	0	-0.066	-0.019	28.691	0.000	0.000	0.000	0.000	0.000	0.000
101	A	197	HIS	0	0.028	0.010	24.486	0.025	0.025	0.000	0.000	0.000	0.000
102	A	198	TRP	0	0.004	-0.010	23.467	-0.025	-0.025	0.000	0.000	0.000	0.000
103	A	199	ILE	0	-0.004	-0.003	18.819	0.048	0.048	0.000	0.000	0.000	0.000
104	A	200	ALA	0	0.036	0.032	19.018	-0.035	-0.035	0.000	0.000	0.000	0.000
105	A	201	THR	0	-0.044	-0.034	17.502	0.068	0.068	0.000	0.000	0.000	0.000
106	A	202	ILE	0	-0.015	-0.006	15.825	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	203	GLY	0	0.021	0.022	15.642	0.033	0.033	0.000	0.000	0.000	0.000
108	A	204	TYR	0	-0.103	-0.098	8.368	0.041	0.041	0.000	0.000	0.000	0.000
109	A	205	GLN	0	0.007	0.011	12.836	0.000	0.000	0.000	0.000	0.000	0.000
110	A	206	TYR	0	-0.017	-0.030	8.247	0.012	0.012	0.000	0.000	0.000	0.000
111	A	207	VAL	0	-0.017	-0.009	13.472	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	208	ASN	0	0.030	0.006	16.810	-0.035	-0.035	0.000	0.000	0.000	0.000
113	A	209	PRO	0	0.086	0.045	15.667	0.055	0.055	0.000	0.000	0.000	0.000
114	A	210	SER	0	-0.018	-0.004	18.686	0.033	0.033	0.000	0.000	0.000	0.000
115	A	211	LEU	0	-0.068	-0.023	21.465	0.026	0.026	0.000	0.000	0.000	0.000
116	A	212	MET	0	0.003	0.021	19.599	0.028	0.028	0.000	0.000	0.000	0.000
117	A	213	SER	0	0.014	-0.001	24.261	-0.012	-0.012	0.000	0.000	0.000	0.000
118	A	214	GLU	-1	-0.781	-0.892	23.976	-0.235	-0.235	0.000	0.000	0.000	0.000
119	A	215	SER	0	-0.009	-0.009	24.367	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	216	ALA	0	0.021	0.023	23.463	0.012	0.012	0.000	0.000	0.000	0.000
121	A	217	ARG	1	0.838	0.885	19.803	0.260	0.260	0.000	0.000	0.000	0.000
122	A	218	LEU	0	-0.056	-0.023	20.103	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	219	THR	0	-0.027	-0.022	21.272	0.013	0.013	0.000	0.000	0.000	0.000
124	A	220	ASN	0	-0.026	-0.016	16.913	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	221	PRO	0	0.018	0.012	15.429	-0.037	-0.037	0.000	0.000	0.000	0.000
126	A	222	LEU	0	-0.026	-0.022	10.353	-0.076	-0.076	0.000	0.000	0.000	0.000
127	A	223	GLY	0	0.020	0.011	14.333	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	224	PHE	0	-0.037	-0.022	11.977	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	225	ASN	0	-0.009	-0.016	14.952	0.066	0.066	0.000	0.000	0.000	0.000
130	A	226	VAL	0	0.019	0.004	16.706	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	227	THR	0	-0.028	-0.024	17.993	0.004	0.004	0.000	0.000	0.000	0.000
132	A	228	SER	0	-0.026	-0.014	19.633	0.008	0.008	0.000	0.000	0.000	0.000
133	A	229	TYR	0	-0.066	-0.070	19.860	0.030	0.030	0.000	0.000	0.000	0.000
134	A	230	ARG	1	0.838	0.915	21.610	-0.144	-0.144	0.000	0.000	0.000	0.000
135	A	231	VAL	0	0.003	-0.003	21.978	0.028	0.028	0.000	0.000	0.000	0.000
136	A	232	ASP	-1	-0.820	-0.881	23.582	0.145	0.145	0.000	0.000	0.000	0.000
137	A	233	PRO	0	0.048	0.016	24.526	0.020	0.020	0.000	0.000	0.000	0.000
138	A	234	GLU	-1	-0.857	-0.870	22.643	0.326	0.326	0.000	0.000	0.000	0.000

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