FMO DATABASE

FMODB ID: 53LQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1207712.604266
FMO2-HF: Nuclear repulsion	1153303.549985
FMO2-HF: Total energy	-54409.054281
FMO2-MP2: Total energy	-54568.559113

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.
-46.172	-42.507	20.309	-12.659	-11.315	-0.046

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 : -0.042 / q_NPA : -0.043

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	-0.791	-0.894	1.732	-30.266	-29.855	14.393	-8.547	-6.257	-0.079
4	A	100	THR	0	-0.017	-0.005	1.997	-12.647	-9.861	5.910	-3.943	-4.753	0.032
5	A	101	VAL	0	-0.021	-0.013	4.179	-1.171	-0.703	0.006	-0.169	-0.305	0.001
6	A	102	MET	0	0.019	0.022	6.351	-0.026	-0.026	0.000	0.000	0.000	0.000
7	A	103	ASP	-1	-0.753	-0.835	6.923	-0.204	-0.204	0.000	0.000	0.000	0.000
8	A	104	LYS	1	0.882	0.947	6.483	-1.974	-1.974	0.000	0.000	0.000	0.000
9	A	105	TYR	0	-0.039	-0.001	10.153	-0.076	-0.076	0.000	0.000	0.000	0.000
10	A	106	TRP	0	0.055	0.005	11.038	0.006	0.006	0.000	0.000	0.000	0.000
11	A	107	LEU	0	-0.002	0.005	11.099	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	108	SER	0	-0.010	-0.006	14.162	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	109	GLN	0	-0.005	-0.003	15.999	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	110	TYR	0	0.006	0.006	17.372	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	111	VAL	0	0.032	0.014	18.292	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	112	ILE	0	-0.013	0.000	19.234	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	113	ALA	0	0.008	0.025	21.969	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	114	ARG	1	0.811	0.884	23.124	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	115	GLU	-1	-0.835	-0.896	23.475	0.097	0.097	0.000	0.000	0.000	0.000
20	A	116	THR	0	-0.041	-0.032	25.316	0.009	0.009	0.000	0.000	0.000	0.000
21	A	117	TYR	0	-0.090	-0.044	27.706	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	118	ASP	-1	-0.752	-0.886	31.358	0.075	0.075	0.000	0.000	0.000	0.000
23	A	119	TRP	0	0.035	0.020	33.050	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	120	TYR	0	-0.018	-0.014	35.070	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	121	THR	0	-0.044	-0.013	28.732	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	122	LEU	0	-0.011	0.003	30.568	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	123	GLN	0	-0.029	-0.017	31.092	0.001	0.001	0.000	0.000	0.000	0.000
28	A	124	LYS	1	0.933	0.960	24.419	-0.046	-0.046	0.000	0.000	0.000	0.000
29	A	125	ASP	-1	-0.813	-0.895	26.322	0.048	0.048	0.000	0.000	0.000	0.000
30	A	126	TYR	0	-0.017	-0.003	26.409	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	127	GLU	-1	-0.906	-0.955	27.932	-0.044	-0.044	0.000	0.000	0.000	0.000
32	A	128	THR	0	-0.072	-0.045	21.888	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	129	VAL	0	-0.008	-0.012	22.945	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	130	GLY	0	-0.010	0.005	23.609	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	131	MET	0	-0.033	-0.008	22.973	-0.011	-0.011	0.000	0.000	0.000	0.000
36	A	132	LEU	0	-0.025	0.000	17.884	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	133	SER	0	-0.073	-0.020	19.581	0.005	0.005	0.000	0.000	0.000	0.000
38	A	134	SER	0	0.037	0.036	21.826	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	135	PRO	0	0.051	0.014	23.466	0.014	0.014	0.000	0.000	0.000	0.000
40	A	136	SER	0	0.019	0.011	25.726	0.006	0.006	0.000	0.000	0.000	0.000
41	A	137	GLU	-1	-0.772	-0.876	22.604	0.008	0.008	0.000	0.000	0.000	0.000
42	A	138	GLY	0	0.049	0.040	25.711	0.013	0.013	0.000	0.000	0.000	0.000
43	A	139	GLN	0	-0.020	-0.026	27.206	0.005	0.005	0.000	0.000	0.000	0.000
44	A	140	SER	0	-0.007	0.002	28.013	0.010	0.010	0.000	0.000	0.000	0.000
45	A	141	TYR	0	0.022	0.026	26.779	0.005	0.005	0.000	0.000	0.000	0.000
46	A	142	ALA	0	0.039	0.010	28.895	0.007	0.007	0.000	0.000	0.000	0.000
47	A	143	SER	0	-0.041	-0.026	31.804	0.005	0.005	0.000	0.000	0.000	0.000
48	A	144	GLN	0	-0.050	-0.032	30.169	0.000	0.000	0.000	0.000	0.000	0.000
49	A	145	PHE	0	0.001	-0.011	30.619	0.005	0.005	0.000	0.000	0.000	0.000
50	A	146	GLN	0	-0.007	0.011	35.809	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	147	GLY	0	-0.023	-0.014	37.976	0.004	0.004	0.000	0.000	0.000	0.000
52	A	148	ASP	-1	-0.882	-0.949	41.413	0.009	0.009	0.000	0.000	0.000	0.000
53	A	149	LYS	1	0.841	0.934	37.654	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	150	ALA	0	-0.023	0.008	38.550	0.004	0.004	0.000	0.000	0.000	0.000
55	A	151	LEU	0	0.044	0.015	33.642	0.002	0.002	0.000	0.000	0.000	0.000
56	A	152	ASP	-1	-0.813	-0.904	36.996	0.019	0.019	0.000	0.000	0.000	0.000
57	A	153	LYS	1	0.859	0.924	38.511	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	154	GLN	0	-0.072	-0.043	40.302	0.004	0.004	0.000	0.000	0.000	0.000
59	A	155	TYR	0	-0.021	-0.011	35.251	0.003	0.003	0.000	0.000	0.000	0.000
60	A	156	GLY	0	0.076	0.046	40.025	0.001	0.001	0.000	0.000	0.000	0.000
61	A	157	SER	0	-0.010	-0.022	38.777	0.003	0.003	0.000	0.000	0.000	0.000
62	A	158	ASN	0	-0.047	-0.009	39.909	0.004	0.004	0.000	0.000	0.000	0.000
63	A	159	VAL	0	0.007	0.011	35.866	0.004	0.004	0.000	0.000	0.000	0.000
64	A	160	ARG	1	0.859	0.914	31.459	-0.092	-0.092	0.000	0.000	0.000	0.000
65	A	161	THR	0	0.019	0.008	29.076	0.004	0.004	0.000	0.000	0.000	0.000
66	A	162	SER	0	0.031	0.022	27.751	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	163	VAL	0	0.019	0.004	21.935	0.007	0.007	0.000	0.000	0.000	0.000
68	A	164	THR	0	-0.008	0.000	21.725	0.007	0.007	0.000	0.000	0.000	0.000
69	A	165	ILE	0	-0.008	-0.004	15.679	0.007	0.007	0.000	0.000	0.000	0.000
70	A	166	VAL	0	-0.012	0.001	18.286	0.026	0.026	0.000	0.000	0.000	0.000
71	A	167	SER	0	-0.029	-0.027	14.020	0.061	0.061	0.000	0.000	0.000	0.000
72	A	168	ILE	0	0.011	0.014	10.888	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	169	VAL	0	-0.036	-0.023	9.971	0.214	0.214	0.000	0.000	0.000	0.000
74	A	170	PRO	0	0.023	0.020	6.998	-0.134	-0.134	0.000	0.000	0.000	0.000
75	A	171	ASN	0	0.064	0.024	9.151	0.054	0.054	0.000	0.000	0.000	0.000
76	A	172	GLY	0	0.000	0.004	7.474	-0.043	-0.043	0.000	0.000	0.000	0.000
77	A	173	LYS	1	0.874	0.923	8.204	-0.122	-0.122	0.000	0.000	0.000	0.000
78	A	174	GLY	0	0.052	0.037	10.842	0.003	0.003	0.000	0.000	0.000	0.000
79	A	175	ILE	0	-0.012	-0.001	12.525	0.013	0.013	0.000	0.000	0.000	0.000
80	A	176	GLY	0	-0.003	0.001	12.364	0.082	0.082	0.000	0.000	0.000	0.000
81	A	177	THR	0	-0.028	0.003	13.420	-0.052	-0.052	0.000	0.000	0.000	0.000
82	A	178	VAL	0	0.009	-0.003	14.091	0.103	0.103	0.000	0.000	0.000	0.000
83	A	179	ARG	1	0.815	0.880	16.438	-0.371	-0.371	0.000	0.000	0.000	0.000
84	A	180	PHE	0	-0.016	-0.021	18.312	0.032	0.032	0.000	0.000	0.000	0.000
85	A	181	ALA	0	0.039	0.024	21.021	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	182	LYS	1	0.865	0.927	24.537	-0.110	-0.110	0.000	0.000	0.000	0.000
87	A	183	THR	0	-0.011	-0.008	27.337	0.003	0.003	0.000	0.000	0.000	0.000
88	A	184	THR	0	-0.005	-0.003	30.216	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	185	LYS	1	0.833	0.924	33.454	-0.112	-0.112	0.000	0.000	0.000	0.000
90	A	186	ARG	1	0.969	0.980	36.513	-0.065	-0.065	0.000	0.000	0.000	0.000
91	A	187	THR	0	-0.016	0.005	39.695	0.003	0.003	0.000	0.000	0.000	0.000
92	A	188	ASN	0	-0.056	-0.058	41.766	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	189	GLU	-1	-0.899	-0.922	43.638	0.057	0.057	0.000	0.000	0.000	0.000
94	A	190	THR	0	-0.021	-0.026	42.272	0.004	0.004	0.000	0.000	0.000	0.000
95	A	191	GLY	0	0.008	0.008	40.286	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	192	ASP	-1	-0.845	-0.934	35.190	0.121	0.121	0.000	0.000	0.000	0.000
97	A	193	GLY	0	-0.051	-0.008	34.791	0.005	0.005	0.000	0.000	0.000	0.000
98	A	194	GLU	-1	-0.946	-0.975	34.577	0.092	0.092	0.000	0.000	0.000	0.000
99	A	195	THR	0	0.003	-0.006	28.398	0.004	0.004	0.000	0.000	0.000	0.000
100	A	196	THR	0	-0.053	-0.013	29.295	0.003	0.003	0.000	0.000	0.000	0.000
101	A	197	HIS	0	0.027	0.013	24.788	0.019	0.019	0.000	0.000	0.000	0.000
102	A	198	TRP	0	-0.006	-0.010	23.918	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	199	ILE	0	-0.005	-0.005	19.207	0.038	0.038	0.000	0.000	0.000	0.000
104	A	200	ALA	0	0.026	0.024	19.465	-0.029	-0.029	0.000	0.000	0.000	0.000
105	A	201	THR	0	-0.058	-0.035	18.153	0.046	0.046	0.000	0.000	0.000	0.000
106	A	202	ILE	0	-0.041	-0.035	16.007	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	203	GLY	0	0.035	0.035	15.844	0.015	0.015	0.000	0.000	0.000	0.000
108	A	204	TYR	0	-0.105	-0.096	8.744	0.047	0.047	0.000	0.000	0.000	0.000
109	A	205	GLN	0	0.011	0.007	13.087	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	206	TYR	0	-0.024	-0.038	8.468	0.036	0.036	0.000	0.000	0.000	0.000
111	A	207	VAL	0	-0.037	-0.030	13.573	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	208	ASN	0	0.028	-0.004	16.951	-0.039	-0.039	0.000	0.000	0.000	0.000
113	A	209	PRO	0	0.106	0.051	15.435	0.056	0.056	0.000	0.000	0.000	0.000
114	A	210	SER	0	-0.032	-0.014	18.506	0.037	0.037	0.000	0.000	0.000	0.000
115	A	211	LEU	0	-0.052	-0.013	21.248	0.027	0.027	0.000	0.000	0.000	0.000
116	A	212	MET	0	-0.014	0.022	19.273	0.029	0.029	0.000	0.000	0.000	0.000
117	A	213	SER	0	0.023	0.008	23.928	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	214	GLU	-1	-0.812	-0.910	24.262	-0.232	-0.232	0.000	0.000	0.000	0.000
119	A	215	SER	0	-0.011	-0.021	24.377	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	216	ALA	0	0.012	0.010	24.073	0.008	0.008	0.000	0.000	0.000	0.000
121	A	217	ARG	1	0.856	0.904	19.872	0.268	0.268	0.000	0.000	0.000	0.000
122	A	218	LEU	0	-0.055	-0.018	20.182	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	219	THR	0	-0.032	-0.020	21.542	0.009	0.009	0.000	0.000	0.000	0.000
124	A	220	ASN	0	-0.017	-0.012	17.043	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	221	PRO	0	0.010	0.005	15.531	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	222	LEU	0	0.009	-0.007	10.306	-0.054	-0.054	0.000	0.000	0.000	0.000
127	A	223	GLY	0	0.013	0.015	14.181	-0.056	-0.056	0.000	0.000	0.000	0.000
128	A	224	PHE	0	-0.023	0.002	12.227	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	225	ASN	0	-0.001	-0.003	15.056	0.063	0.063	0.000	0.000	0.000	0.000
130	A	226	VAL	0	0.012	-0.017	16.816	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	227	THR	0	-0.048	-0.036	18.247	0.010	0.010	0.000	0.000	0.000	0.000
132	A	228	SER	0	-0.033	-0.020	19.790	0.012	0.012	0.000	0.000	0.000	0.000
133	A	229	TYR	0	-0.058	-0.061	20.096	0.019	0.019	0.000	0.000	0.000	0.000
134	A	230	ARG	1	0.840	0.913	21.867	-0.085	-0.085	0.000	0.000	0.000	0.000
135	A	231	VAL	0	0.009	0.020	22.455	0.022	0.022	0.000	0.000	0.000	0.000
136	A	232	ASP	-1	-0.830	-0.894	23.991	0.093	0.093	0.000	0.000	0.000	0.000
137	A	233	PRO	0	0.047	0.010	25.058	0.017	0.017	0.000	0.000	0.000	0.000
138	A	234	GLU	-1	-0.829	-0.864	23.115	0.255	0.255	0.000	0.000	0.000	0.000

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