FMO DATABASE

FMODB ID: MV52Z

Calculation Name: 5BXB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5BXB

Chain ID: A

ChEMBL ID:

UniProt ID: Q719H9

Base Structure: X-ray

Registration Date: 2023-09-20

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	105
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-888533.462262
FMO2-HF: Nuclear repulsion	844735.800186
FMO2-HF: Total energy	-43797.662076
FMO2-MP2: Total energy	-43925.487169

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:28:ALA)

Summations of interaction energy for fragment #1(A:28:ALA)

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.
-4.576	0.067	1.007	-2.39	-3.26	0.002

Interaction energy analysis for fragmet #1(A:28:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.016

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	30	ALA	0	-0.008	0.005	2.740	-3.282	-0.350	0.083	-1.492	-1.523	0.003
4	A	31	PRO	0	0.007	-0.009	4.504	-0.944	-0.904	-0.001	-0.011	-0.028	0.000
5	A	32	VAL	0	-0.013	0.009	6.497	-0.047	-0.047	0.000	0.000	0.000	0.000
6	A	33	HIS	0	0.030	0.023	9.077	0.014	0.014	0.000	0.000	0.000	0.000
7	A	34	ILE	0	-0.011	-0.015	11.664	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	35	ASP	-1	-0.798	-0.893	15.210	-0.102	-0.102	0.000	0.000	0.000	0.000
9	A	36	VAL	0	-0.011	-0.018	17.952	-0.017	-0.017	0.000	0.000	0.000	0.000
10	A	37	GLY	0	0.062	0.037	20.567	0.014	0.014	0.000	0.000	0.000	0.000
11	A	38	GLY	0	-0.003	0.007	23.237	0.013	0.013	0.000	0.000	0.000	0.000
12	A	39	HIS	0	-0.095	-0.042	20.528	0.019	0.019	0.000	0.000	0.000	0.000
13	A	40	MET	0	-0.019	0.000	18.745	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	41	TYR	0	-0.041	-0.037	15.253	0.010	0.010	0.000	0.000	0.000	0.000
15	A	42	THR	0	0.012	-0.004	11.397	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	43	SER	0	-0.030	-0.023	9.995	0.037	0.037	0.000	0.000	0.000	0.000
17	A	44	SER	0	0.049	0.040	4.921	-0.049	0.052	-0.001	-0.031	-0.069	0.000
18	A	45	LEU	0	0.112	0.051	2.464	-0.688	0.037	0.657	-0.512	-0.870	0.000
19	A	46	ALA	0	-0.017	0.011	2.553	0.039	0.754	0.268	-0.311	-0.673	-0.001
20	A	47	THR	0	-0.097	-0.042	4.221	0.502	0.632	0.001	-0.033	-0.097	0.000
21	A	48	LEU	0	-0.033	-0.026	7.631	0.149	0.149	0.000	0.000	0.000	0.000
22	A	49	THR	0	0.004	-0.016	6.043	0.148	0.148	0.000	0.000	0.000	0.000
23	A	50	LYS	1	0.790	0.908	8.566	0.484	0.484	0.000	0.000	0.000	0.000
24	A	51	TYR	0	-0.006	-0.015	9.409	0.089	0.089	0.000	0.000	0.000	0.000
25	A	52	PRO	0	0.039	0.029	11.673	0.000	0.000	0.000	0.000	0.000	0.000
26	A	53	GLU	-1	-0.832	-0.929	13.389	-0.248	-0.248	0.000	0.000	0.000	0.000
27	A	54	SER	0	-0.057	-0.030	14.690	0.016	0.016	0.000	0.000	0.000	0.000
28	A	55	ARG	1	0.803	0.877	15.754	0.174	0.174	0.000	0.000	0.000	0.000
29	A	56	ILE	0	-0.020	-0.010	12.027	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	57	GLY	0	0.040	0.024	11.298	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	58	ARG	1	0.797	0.866	11.578	0.187	0.187	0.000	0.000	0.000	0.000
32	A	59	LEU	0	-0.049	-0.018	13.925	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	60	PHE	0	-0.049	-0.036	8.300	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	61	ASP	-1	-0.897	-0.914	8.580	-0.613	-0.613	0.000	0.000	0.000	0.000
35	A	62	GLY	0	-0.022	-0.006	10.461	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	63	THR	0	-0.084	-0.059	13.352	0.068	0.068	0.000	0.000	0.000	0.000
37	A	64	GLU	-1	-0.797	-0.876	15.608	-0.195	-0.195	0.000	0.000	0.000	0.000
38	A	65	PRO	0	-0.014	-0.007	16.132	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	66	ILE	0	0.005	0.008	13.534	0.027	0.027	0.000	0.000	0.000	0.000
40	A	67	VAL	0	-0.001	0.006	16.937	0.007	0.007	0.000	0.000	0.000	0.000
41	A	68	LEU	0	0.013	-0.004	14.420	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	69	ASP	-1	-0.784	-0.878	18.067	-0.094	-0.094	0.000	0.000	0.000	0.000
43	A	70	SER	0	-0.023	-0.039	19.302	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	71	LEU	0	-0.034	-0.010	21.016	0.011	0.011	0.000	0.000	0.000	0.000
45	A	72	LYS	1	0.772	0.875	19.684	0.133	0.133	0.000	0.000	0.000	0.000
46	A	73	GLN	0	-0.039	-0.012	15.782	0.004	0.004	0.000	0.000	0.000	0.000
47	A	74	HIS	0	-0.071	-0.032	14.829	0.003	0.003	0.000	0.000	0.000	0.000
48	A	75	TYR	0	0.044	0.019	10.370	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	76	PHE	0	-0.021	-0.014	15.430	0.022	0.022	0.000	0.000	0.000	0.000
50	A	77	ILE	0	-0.020	-0.015	15.258	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	78	ASP	-1	-0.908	-0.950	19.659	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	79	ARG	1	0.803	0.869	21.766	0.140	0.140	0.000	0.000	0.000	0.000
53	A	80	ASP	-1	-0.760	-0.879	23.843	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	81	GLY	0	0.033	0.023	22.224	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	82	GLN	0	-0.048	-0.027	22.557	0.002	0.002	0.000	0.000	0.000	0.000
56	A	83	MET	0	-0.020	-0.012	23.404	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	84	PHE	0	0.037	0.023	14.930	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	85	ARG	1	0.935	0.979	18.600	0.064	0.064	0.000	0.000	0.000	0.000
59	A	86	TYR	0	0.016	0.003	19.058	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	87	ILE	0	0.018	0.019	17.006	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	88	LEU	0	-0.002	0.006	12.362	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	89	ASN	0	0.012	-0.010	14.532	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	90	PHE	0	0.043	0.045	16.297	0.006	0.006	0.000	0.000	0.000	0.000
64	A	91	LEU	0	0.021	0.013	11.924	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	92	ARG	1	0.876	0.945	11.586	0.168	0.168	0.000	0.000	0.000	0.000
66	A	93	THR	0	-0.070	-0.061	12.484	0.020	0.020	0.000	0.000	0.000	0.000
67	A	94	SER	0	-0.034	-0.006	14.594	0.011	0.011	0.000	0.000	0.000	0.000
68	A	95	LYS	1	0.970	1.001	16.423	0.077	0.077	0.000	0.000	0.000	0.000
69	A	96	LEU	0	0.021	0.018	19.837	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	97	LEU	0	-0.069	-0.026	19.368	0.014	0.014	0.000	0.000	0.000	0.000
71	A	98	ILE	0	-0.016	-0.008	22.796	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	99	PRO	0	-0.016	-0.016	25.878	0.006	0.006	0.000	0.000	0.000	0.000
73	A	100	ASP	-1	-0.824	-0.890	29.401	-0.039	-0.039	0.000	0.000	0.000	0.000
74	A	101	ASP	-1	-0.844	-0.917	32.223	-0.038	-0.038	0.000	0.000	0.000	0.000
75	A	102	PHE	0	-0.031	-0.015	27.350	0.000	0.000	0.000	0.000	0.000	0.000
76	A	103	LYS	1	0.870	0.919	31.890	0.039	0.039	0.000	0.000	0.000	0.000
77	A	104	ASP	-1	-0.909	-0.953	29.480	-0.063	-0.063	0.000	0.000	0.000	0.000
78	A	105	TYR	0	-0.018	-0.036	29.549	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	106	THR	0	0.032	0.004	29.638	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	107	LEU	0	0.023	0.023	27.798	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	108	LEU	0	0.023	-0.003	22.949	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	109	TYR	0	-0.036	-0.035	25.189	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	110	GLU	-1	-0.816	-0.895	26.619	-0.105	-0.105	0.000	0.000	0.000	0.000
84	A	111	GLU	-1	-0.793	-0.867	22.509	-0.153	-0.153	0.000	0.000	0.000	0.000
85	A	112	ALA	0	0.017	-0.002	21.782	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	113	LYS	1	0.800	0.890	22.445	0.090	0.090	0.000	0.000	0.000	0.000
87	A	114	TYR	0	-0.001	0.005	20.645	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	115	PHE	0	0.030	-0.015	18.372	-0.015	-0.015	0.000	0.000	0.000	0.000
89	A	116	GLN	0	0.004	0.021	19.162	-0.034	-0.034	0.000	0.000	0.000	0.000
90	A	117	LEU	0	0.032	0.029	16.340	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	118	GLN	0	0.024	-0.006	19.753	0.024	0.024	0.000	0.000	0.000	0.000
92	A	119	PRO	0	-0.007	-0.004	18.146	0.014	0.014	0.000	0.000	0.000	0.000
93	A	120	MET	0	-0.003	0.018	19.907	0.006	0.006	0.000	0.000	0.000	0.000
94	A	121	LEU	0	-0.010	0.004	21.774	0.011	0.011	0.000	0.000	0.000	0.000
95	A	122	LEU	0	0.045	0.026	24.203	0.011	0.011	0.000	0.000	0.000	0.000
96	A	123	GLU	-1	-0.905	-0.959	22.407	-0.084	-0.084	0.000	0.000	0.000	0.000
97	A	124	MET	0	-0.029	-0.013	24.980	0.005	0.005	0.000	0.000	0.000	0.000
98	A	125	GLU	-1	-0.840	-0.892	27.370	-0.085	-0.085	0.000	0.000	0.000	0.000
99	A	126	ARG	1	0.940	0.979	26.218	0.080	0.080	0.000	0.000	0.000	0.000
100	A	127	TRP	0	0.040	0.023	28.343	0.003	0.003	0.000	0.000	0.000	0.000
101	A	128	LYS	1	0.795	0.883	30.345	0.057	0.057	0.000	0.000	0.000	0.000
102	A	129	GLN	0	-0.008	-0.019	32.834	0.002	0.002	0.000	0.000	0.000	0.000
103	A	130	ASP	-1	-0.935	-0.961	32.058	-0.045	-0.045	0.000	0.000	0.000	0.000
104	A	131	ARG	1	0.759	0.865	31.874	0.047	0.047	0.000	0.000	0.000	0.000
105	A	132	GLU	-1	-0.909	-0.920	37.114	-0.045	-0.045	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:28:ALA)