FMO DATABASE

FMODB ID: 94Y62

Calculation Name: 2BPS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BPS

Chain ID: A

ChEMBL ID:

UniProt ID: P71071

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	81
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-557418.260315
FMO2-HF: Nuclear repulsion	524982.643007
FMO2-HF: Total energy	-32435.617308
FMO2-MP2: Total energy	-32530.141909

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:-1:HIS)

Summations of interaction energy for fragment #1(A:-1:HIS)

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.
-3.604	1.591	1.826	-2.623	-4.398	-0.001

Interaction energy analysis for fragmet #1(A:-1:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.011

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

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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	1	SER	0	0.025	0.015	3.830	-2.102	0.933	-0.020	-1.607	-1.409	0.004
4	A	2	TYR	0	-0.051	-0.013	5.846	-0.509	-0.509	0.000	0.000	0.000	0.000
5	A	3	ILE	0	-0.018	0.006	8.788	0.174	0.174	0.000	0.000	0.000	0.000
6	A	4	ASP	-1	-0.778	-0.848	12.379	-0.238	-0.238	0.000	0.000	0.000	0.000
7	A	5	ILE	0	-0.023	-0.011	15.333	0.011	0.011	0.000	0.000	0.000	0.000
8	A	6	THR	0	0.000	-0.019	17.823	0.025	0.025	0.000	0.000	0.000	0.000
9	A	7	ILE	0	-0.040	-0.013	17.572	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	8	ASP	-1	-0.763	-0.876	21.690	-0.200	-0.200	0.000	0.000	0.000	0.000
11	A	9	LEU	0	0.007	0.001	24.296	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	10	LYS	1	0.866	0.927	27.103	0.248	0.248	0.000	0.000	0.000	0.000
13	A	11	HIS	0	-0.044	-0.020	28.744	0.005	0.005	0.000	0.000	0.000	0.000
14	A	12	TYR	0	0.010	-0.018	26.088	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	13	ASN	0	-0.020	0.007	28.517	0.005	0.005	0.000	0.000	0.000	0.000
16	A	14	GLY	0	0.035	0.021	30.659	0.015	0.015	0.000	0.000	0.000	0.000
17	A	15	SER	0	-0.054	-0.014	27.477	0.003	0.003	0.000	0.000	0.000	0.000
18	A	16	VAL	0	-0.022	-0.033	25.249	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	17	PHE	0	-0.005	0.012	18.559	0.019	0.019	0.000	0.000	0.000	0.000
20	A	18	ASP	-1	-0.809	-0.878	19.814	-0.238	-0.238	0.000	0.000	0.000	0.000
21	A	19	LEU	0	-0.048	-0.031	13.742	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	20	ARG	1	0.831	0.884	11.472	0.114	0.114	0.000	0.000	0.000	0.000
23	A	21	LEU	0	-0.034	-0.021	9.700	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	22	SER	0	-0.019	-0.010	4.220	0.494	0.652	-0.001	-0.073	-0.083	0.000
25	A	23	ASP	-1	-0.806	-0.931	7.215	-0.932	-0.932	0.000	0.000	0.000	0.000
26	A	24	TYR	0	-0.022	-0.018	2.581	-2.414	-0.412	1.847	-0.943	-2.906	-0.005
27	A	25	HIS	0	0.007	-0.004	6.007	-0.821	-0.821	0.000	0.000	0.000	0.000
28	A	26	PRO	0	0.025	0.009	8.139	0.158	0.158	0.000	0.000	0.000	0.000
29	A	27	VAL	0	0.021	0.004	10.971	0.157	0.157	0.000	0.000	0.000	0.000
30	A	28	LYS	1	0.868	0.914	13.975	1.166	1.166	0.000	0.000	0.000	0.000
31	A	29	LYS	1	0.831	0.910	10.730	1.034	1.034	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.005	0.003	13.691	0.100	0.100	0.000	0.000	0.000	0.000
33	A	31	ILE	0	-0.003	-0.008	16.274	0.092	0.092	0.000	0.000	0.000	0.000
34	A	32	ASP	-1	-0.852	-0.912	14.997	-0.756	-0.756	0.000	0.000	0.000	0.000
35	A	33	ILE	0	0.001	-0.009	13.009	0.064	0.064	0.000	0.000	0.000	0.000
36	A	34	ALA	0	-0.014	0.002	17.659	0.064	0.064	0.000	0.000	0.000	0.000
37	A	35	TRP	0	-0.017	-0.031	20.839	0.039	0.039	0.000	0.000	0.000	0.000
38	A	36	GLN	0	-0.096	-0.027	17.572	-0.021	-0.021	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.008	-0.003	20.130	0.035	0.035	0.000	0.000	0.000	0.000
40	A	38	GLN	0	0.019	0.007	22.074	0.036	0.036	0.000	0.000	0.000	0.000
41	A	39	SER	0	-0.003	0.002	25.384	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	40	VAL	0	-0.038	-0.021	25.588	0.015	0.015	0.000	0.000	0.000	0.000
43	A	41	SER	0	-0.003	0.012	28.786	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	42	MET	0	-0.087	-0.037	28.908	0.008	0.008	0.000	0.000	0.000	0.000
45	A	43	PRO	0	-0.025	-0.004	26.707	0.011	0.011	0.000	0.000	0.000	0.000
46	A	44	PRO	0	0.074	0.026	22.988	0.010	0.010	0.000	0.000	0.000	0.000
47	A	45	ARG	1	0.924	0.958	25.672	0.316	0.316	0.000	0.000	0.000	0.000
48	A	46	GLU	-1	-0.890	-0.958	24.437	-0.463	-0.463	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.006	0.013	22.972	0.017	0.017	0.000	0.000	0.000	0.000
50	A	48	HIS	0	-0.055	-0.033	19.107	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	49	TRP	0	0.046	0.033	19.864	-0.073	-0.073	0.000	0.000	0.000	0.000
52	A	50	ILE	0	0.023	0.014	18.824	0.034	0.034	0.000	0.000	0.000	0.000
53	A	51	ARG	1	0.816	0.876	21.429	0.268	0.268	0.000	0.000	0.000	0.000
54	A	52	VAL	0	0.004	0.002	19.502	0.008	0.008	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.042	0.011	22.526	0.025	0.025	0.000	0.000	0.000	0.000
56	A	54	ASN	0	-0.032	-0.031	22.476	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	55	LYS	1	0.795	0.867	18.851	0.391	0.391	0.000	0.000	0.000	0.000
58	A	56	ASP	-1	-0.853	-0.882	24.965	-0.272	-0.272	0.000	0.000	0.000	0.000
59	A	57	LYS	1	0.962	0.996	19.941	0.508	0.508	0.000	0.000	0.000	0.000
60	A	58	VAL	0	-0.021	-0.010	22.521	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	59	PHE	0	-0.013	-0.017	16.952	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	60	SER	0	0.036	0.013	17.362	0.002	0.002	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.051	0.023	16.425	-0.076	-0.076	0.000	0.000	0.000	0.000
64	A	62	GLU	-1	-0.834	-0.919	13.560	-1.243	-1.243	0.000	0.000	0.000	0.000
65	A	63	CYS	0	-0.053	-0.013	12.281	-0.154	-0.154	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.844	0.927	4.868	3.437	3.437	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.056	0.018	9.775	0.210	0.210	0.000	0.000	0.000	0.000
68	A	66	SER	0	0.086	0.042	8.052	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	67	ASP	-1	-0.893	-0.921	8.924	-2.107	-2.107	0.000	0.000	0.000	0.000
70	A	68	CYS	0	-0.102	-0.049	11.458	0.147	0.147	0.000	0.000	0.000	0.000
71	A	69	GLY	0	-0.021	-0.013	13.542	0.113	0.113	0.000	0.000	0.000	0.000
72	A	70	ILE	0	-0.052	-0.023	14.527	0.101	0.101	0.000	0.000	0.000	0.000
73	A	71	THR	0	-0.039	-0.033	14.169	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	72	ASN	0	0.069	0.012	14.494	-0.021	-0.021	0.000	0.000	0.000	0.000
75	A	73	GLY	0	-0.024	0.011	17.117	0.019	0.019	0.000	0.000	0.000	0.000
76	A	74	ASP	-1	-0.785	-0.843	18.739	-0.386	-0.386	0.000	0.000	0.000	0.000
77	A	75	ARG	1	0.883	0.926	20.491	0.225	0.225	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.024	-0.019	16.995	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	77	GLU	-1	-0.853	-0.919	21.694	-0.265	-0.265	0.000	0.000	0.000	0.000
80	A	78	ILE	0	-0.003	-0.002	20.959	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.013	0.006	23.761	0.023	0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:HIS)