FMO DATABASE

FMODB ID: LN719

Calculation Name: 2BMX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BMX

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQB7

Base Structure: X-ray

Registration Date: 2023-09-22

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	169
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1733676.836846
FMO2-HF: Nuclear repulsion	1668706.573437
FMO2-HF: Total energy	-64970.263409
FMO2-MP2: Total energy	-65163.482335

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:PRO)

Summations of interaction energy for fragment #1(A: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.
-1.739	0.412	-0.023	-0.885	-1.243	0.004

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.088 / q_NPA : -0.045

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	4	LEU	0	0.002	0.015	3.725	-1.865	0.024	-0.031	-0.757	-1.101	0.004
4	A	5	THR	0	-0.033	-0.036	6.087	0.580	0.580	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.005	-0.016	8.516	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	7	GLY	0	-0.001	0.011	11.796	-0.018	-0.018	0.000	0.000	0.000	0.000
7	A	8	ASP	-1	-0.873	-0.917	7.349	-1.127	-1.127	0.000	0.000	0.000	0.000
8	A	9	GLN	0	-0.027	-0.022	10.795	0.089	0.089	0.000	0.000	0.000	0.000
9	A	10	PHE	0	0.007	0.004	11.055	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	11	PRO	0	-0.016	-0.002	10.115	0.045	0.045	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.038	0.021	12.888	0.072	0.072	0.000	0.000	0.000	0.000
12	A	13	TYR	0	-0.014	-0.015	15.207	-0.021	-0.021	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.017	0.000	17.417	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.060	-0.016	16.315	0.001	0.001	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.021	0.018	20.964	0.001	0.001	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.006	-0.001	22.556	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.049	-0.009	24.587	0.002	0.002	0.000	0.000	0.000	0.000
18	A	19	ILE	0	0.026	0.012	26.622	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.023	0.028	28.989	0.007	0.007	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.017	-0.014	29.534	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.840	-0.924	32.813	0.012	0.012	0.000	0.000	0.000	0.000
22	A	23	LEU	0	0.043	0.022	31.500	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.058	-0.032	35.426	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.813	0.898	38.361	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.018	0.016	35.199	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ASP	-1	-0.840	-0.928	38.649	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	28	ALA	0	-0.009	-0.008	39.393	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	LYS	1	0.776	0.896	39.840	0.016	0.016	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.036	-0.016	36.143	0.000	0.000	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.040	0.000	35.084	0.000	0.000	0.000	0.000	0.000	0.000
31	A	32	GLY	0	0.000	-0.006	33.089	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.791	-0.892	33.244	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	34	TYR	0	-0.035	-0.007	32.214	0.000	0.000	0.000	0.000	0.000	0.000
34	A	35	PHE	0	-0.050	-0.034	28.115	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	THR	0	0.046	0.031	27.052	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	THR	0	-0.073	-0.037	24.593	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.010	0.016	22.358	0.003	0.003	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.027	-0.026	21.451	-0.012	-0.012	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.062	-0.042	18.440	0.005	0.005	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.910	-0.950	20.510	-0.182	-0.182	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.891	-0.947	23.727	-0.073	-0.073	0.000	0.000	0.000	0.000
42	A	43	HIS	0	-0.004	-0.003	24.667	0.011	0.011	0.000	0.000	0.000	0.000
43	A	44	PRO	0	-0.003	0.001	25.329	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.013	-0.019	25.374	0.010	0.010	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.787	0.898	25.449	0.066	0.066	0.000	0.000	0.000	0.000
46	A	47	TRP	0	0.027	0.011	20.478	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.865	0.924	18.071	0.200	0.200	0.000	0.000	0.000	0.000
48	A	49	VAL	0	0.012	0.015	18.911	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.000	0.004	15.214	0.012	0.012	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.017	-0.019	15.985	0.022	0.022	0.000	0.000	0.000	0.000
51	A	52	PHE	0	0.068	0.030	12.179	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	53	TRP	0	-0.075	-0.036	14.815	0.042	0.042	0.000	0.000	0.000	0.000
53	A	54	PRO	0	0.016	0.009	14.679	-0.030	-0.030	0.000	0.000	0.000	0.000
54	A	55	LYS	1	0.946	0.960	15.872	-0.235	-0.235	0.000	0.000	0.000	0.000
55	A	56	ASP	-1	-0.746	-0.845	19.416	0.068	0.068	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.068	-0.040	22.641	0.005	0.005	0.000	0.000	0.000	0.000
57	A	58	THR	0	-0.038	-0.001	21.482	0.009	0.009	0.000	0.000	0.000	0.000
58	A	59	PHE	0	-0.023	-0.031	24.430	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.041	0.025	23.614	0.014	0.014	0.000	0.000	0.000	0.000
60	A	61	CYS	0	-0.018	0.000	26.040	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.093	0.040	28.299	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.036	-0.028	29.871	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.876	-0.935	22.766	0.119	0.119	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.015	-0.001	26.350	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.043	-0.025	28.969	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.010	-0.011	27.874	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.053	0.014	22.750	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.002	0.002	28.545	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.871	0.935	32.205	-0.034	-0.034	0.000	0.000	0.000	0.000
70	A	71	LEU	0	0.005	0.004	27.270	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.078	-0.030	29.729	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.838	-0.931	30.781	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	GLU	-1	-0.871	-0.902	30.236	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.039	-0.028	23.435	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	GLU	-1	-0.899	-0.942	28.160	-0.028	-0.028	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.920	-0.956	30.559	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.666	0.809	27.472	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.799	-0.879	27.611	-0.062	-0.062	0.000	0.000	0.000	0.000
79	A	80	ALA	0	-0.028	-0.007	24.124	-0.013	-0.013	0.000	0.000	0.000	0.000
80	A	81	GLN	0	-0.019	-0.011	24.033	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.001	-0.008	22.297	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.002	0.004	19.581	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.018	-0.011	19.272	0.007	0.007	0.000	0.000	0.000	0.000
84	A	85	VAL	0	0.003	0.004	14.832	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.021	-0.014	15.878	0.029	0.029	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.014	0.010	13.617	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.861	-0.881	16.772	0.088	0.088	0.000	0.000	0.000	0.000
88	A	89	SER	0	0.028	0.037	20.441	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.782	-0.913	23.084	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.020	-0.021	25.224	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.010	0.007	24.274	0.004	0.004	0.000	0.000	0.000	0.000
92	A	93	HIS	1	0.840	0.879	20.559	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	94	PHE	0	-0.020	-0.008	25.723	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.018	-0.020	29.273	0.002	0.002	0.000	0.000	0.000	0.000
95	A	96	TRP	0	-0.005	0.002	22.612	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.815	0.891	27.509	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.051	-0.017	30.295	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	GLN	0	-0.001	0.004	32.654	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	100	HIS	0	-0.011	-0.001	29.747	0.004	0.004	0.000	0.000	0.000	0.000
100	A	101	ASN	0	-0.002	-0.010	32.862	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.890	-0.952	31.711	0.049	0.049	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.016	0.008	26.974	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	104	LYS	1	0.869	0.953	30.736	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.017	-0.033	33.449	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	106	LEU	0	-0.002	0.016	25.266	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	PRO	0	0.064	0.051	28.858	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	PHE	0	-0.002	0.006	22.591	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.010	0.004	24.226	0.007	0.007	0.000	0.000	0.000	0.000
109	A	110	MET	0	-0.061	-0.021	22.148	0.002	0.002	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.060	0.011	18.779	0.000	0.000	0.000	0.000	0.000	0.000
111	A	112	SER	0	-0.056	-0.033	19.643	0.015	0.015	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.723	-0.868	13.125	-0.140	-0.140	0.000	0.000	0.000	0.000
113	A	114	ILE	0	0.007	-0.005	15.961	0.008	0.008	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.765	0.877	16.584	0.166	0.166	0.000	0.000	0.000	0.000
115	A	116	ARG	1	0.852	0.936	12.035	-0.090	-0.090	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.804	-0.894	11.225	-0.225	-0.225	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.016	0.017	10.962	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	119	SER	0	-0.008	-0.050	9.720	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	120	GLN	0	-0.045	-0.028	6.648	0.135	0.135	0.000	0.000	0.000	0.000
120	A	121	ALA	0	-0.044	-0.004	5.827	-0.441	-0.441	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.032	0.002	7.246	-0.333	-0.333	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.035	0.023	3.496	-0.726	-0.508	0.009	-0.109	-0.118	0.000
123	A	124	VAL	0	-0.042	-0.021	4.201	1.912	1.956	-0.001	-0.019	-0.024	0.000
124	A	125	LEU	0	-0.070	-0.014	6.508	0.103	0.103	0.000	0.000	0.000	0.000
125	A	126	ASN	0	0.041	0.013	6.350	0.249	0.249	0.000	0.000	0.000	0.000
126	A	127	ALA	0	-0.036	-0.035	8.490	-0.228	-0.228	0.000	0.000	0.000	0.000
127	A	128	ASP	-1	-0.952	-0.966	10.060	0.347	0.347	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.093	-0.041	11.605	-0.088	-0.088	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.015	-0.011	12.233	-0.105	-0.105	0.000	0.000	0.000	0.000
130	A	131	ALA	0	0.032	0.022	10.416	0.107	0.107	0.000	0.000	0.000	0.000
131	A	132	ASP	-1	-0.823	-0.911	8.588	1.254	1.254	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.864	0.921	11.314	-0.396	-0.396	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.008	0.004	9.194	0.061	0.061	0.000	0.000	0.000	0.000
134	A	135	THR	0	-0.026	-0.017	12.539	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.039	0.017	8.570	0.058	0.058	0.000	0.000	0.000	0.000
136	A	137	ILE	0	-0.019	-0.005	14.170	0.019	0.019	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.035	-0.013	14.856	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.706	-0.847	17.324	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.002	-0.013	19.831	-0.020	-0.020	0.000	0.000	0.000	0.000
140	A	141	ASN	0	-0.095	-0.041	19.825	0.012	0.012	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.079	-0.040	15.475	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.891	-0.930	14.911	-0.301	-0.301	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.015	0.000	10.118	0.056	0.056	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.031	-0.029	13.925	0.003	0.003	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.014	-0.021	14.348	0.050	0.050	0.000	0.000	0.000	0.000
146	A	147	VAL	0	0.019	0.016	8.689	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.085	-0.020	11.720	0.059	0.059	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.061	0.026	9.114	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	150	THR	0	-0.028	-0.011	11.044	0.005	0.005	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.050	0.028	13.067	0.051	0.051	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.013	-0.004	13.987	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	153	SER	0	-0.020	-0.036	17.121	0.004	0.004	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.019	0.011	18.084	-0.034	-0.034	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.011	-0.005	19.460	0.006	0.006	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.843	0.925	16.174	-0.142	-0.142	0.000	0.000	0.000	0.000
156	A	157	ASN	0	0.005	0.008	20.982	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	158	VAL	0	0.030	-0.004	22.150	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.861	-0.933	23.754	0.029	0.029	0.000	0.000	0.000	0.000
159	A	160	GLU	-1	-0.836	-0.901	20.498	0.058	0.058	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.052	-0.032	19.124	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.037	0.032	21.246	-0.014	-0.014	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.854	0.913	21.936	-0.048	-0.048	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.044	-0.022	18.410	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.010	0.013	21.869	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.819	-0.893	22.853	-0.018	-0.018	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.024	-0.021	23.547	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.091	-0.050	18.625	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.059	-0.033	23.072	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	170	SER	0	-0.090	-0.029	26.210	0.003	0.003	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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