FMO DATABASE

FMODB ID: ZVVQN

Calculation Name: 2OTA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OTA

Chain ID: A

ChEMBL ID:

UniProt ID: Q481E4

Base Structure: X-ray

Registration Date: 2023-09-21

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	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-337398.393189
FMO2-HF: Nuclear repulsion	311083.451217
FMO2-HF: Total energy	-26314.941972
FMO2-MP2: Total energy	-26391.743556

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:7:TYR)

Summations of interaction energy for fragment #1(A:7:TYR)

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.
-6.436	-2.973	1.338	-1.445	-3.358	0

Interaction energy analysis for fragmet #1(A:7:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.026

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	9	ASN	0	0.038	0.001	3.757	-1.813	-0.071	-0.007	-0.727	-1.008	0.003
4	A	10	GLU	-1	-0.899	-0.930	6.150	-0.159	-0.159	0.000	0.000	0.000	0.000
5	A	11	ARG	1	0.950	0.979	3.243	-3.582	-2.419	0.062	-0.269	-0.957	0.001
6	A	12	VAL	0	-0.024	-0.023	2.448	-0.423	0.079	1.284	-0.441	-1.346	-0.004
7	A	13	GLU	-1	-0.868	-0.940	4.955	-0.969	-0.913	-0.001	-0.008	-0.047	0.000
8	A	14	LYS	1	0.846	0.911	8.194	0.226	0.226	0.000	0.000	0.000	0.000
9	A	15	ILE	0	-0.018	-0.019	5.650	0.246	0.246	0.000	0.000	0.000	0.000
10	A	16	ILE	0	0.011	0.007	8.387	0.033	0.033	0.000	0.000	0.000	0.000
11	A	17	GLN	0	-0.012	-0.015	10.888	0.016	0.016	0.000	0.000	0.000	0.000
12	A	18	ASP	-1	-0.826	-0.896	12.403	0.054	0.054	0.000	0.000	0.000	0.000
13	A	19	LEU	0	-0.084	-0.045	11.452	0.028	0.028	0.000	0.000	0.000	0.000
14	A	20	LEU	0	-0.017	-0.017	14.756	0.018	0.018	0.000	0.000	0.000	0.000
15	A	21	ASP	-1	-0.839	-0.904	16.785	-0.161	-0.161	0.000	0.000	0.000	0.000
16	A	22	VAL	0	-0.078	-0.030	17.890	0.026	0.026	0.000	0.000	0.000	0.000
17	A	23	LEU	0	-0.018	-0.012	18.656	0.008	0.008	0.000	0.000	0.000	0.000
18	A	24	VAL	0	0.012	0.005	21.153	0.011	0.011	0.000	0.000	0.000	0.000
19	A	25	LYS	1	0.904	0.952	22.530	0.046	0.046	0.000	0.000	0.000	0.000
20	A	26	GLU	-1	-0.981	-0.985	24.204	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	27	GLU	-1	-0.989	-0.984	26.103	-0.106	-0.106	0.000	0.000	0.000	0.000
22	A	28	VAL	0	-0.041	-0.010	23.805	0.000	0.000	0.000	0.000	0.000	0.000
23	A	29	THR	0	0.015	0.003	26.723	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	30	PRO	0	0.046	-0.003	24.487	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	31	ASP	-1	-0.898	-0.945	24.336	-0.243	-0.243	0.000	0.000	0.000	0.000
26	A	32	LEU	0	0.009	0.009	25.554	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	33	ALA	0	0.063	0.028	21.510	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	34	LEU	0	-0.010	-0.011	19.925	-0.029	-0.029	0.000	0.000	0.000	0.000
29	A	35	MET	0	-0.013	0.007	20.953	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	36	CYS	0	-0.033	-0.015	21.052	0.011	0.011	0.000	0.000	0.000	0.000
31	A	37	LEU	0	0.027	0.011	15.513	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	38	GLY	0	0.021	0.013	16.546	-0.046	-0.046	0.000	0.000	0.000	0.000
33	A	39	ASN	0	-0.044	-0.032	17.953	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	40	ALA	0	0.005	0.013	15.315	0.015	0.015	0.000	0.000	0.000	0.000
35	A	41	VAL	0	0.014	0.002	12.702	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	42	THR	0	-0.037	-0.021	14.034	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	43	ASN	0	-0.039	-0.019	15.520	0.033	0.033	0.000	0.000	0.000	0.000
38	A	44	ILE	0	0.038	0.015	9.136	0.032	0.032	0.000	0.000	0.000	0.000
39	A	45	ILE	0	0.010	0.008	11.635	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	46	ALA	0	-0.030	-0.012	13.016	0.017	0.017	0.000	0.000	0.000	0.000
41	A	47	GLN	0	-0.044	-0.027	10.984	0.109	0.109	0.000	0.000	0.000	0.000
42	A	48	VAL	0	-0.054	-0.007	9.108	0.027	0.027	0.000	0.000	0.000	0.000
43	A	49	PRO	0	-0.002	-0.021	11.819	0.047	0.047	0.000	0.000	0.000	0.000
44	A	50	GLU	-1	-0.830	-0.923	14.761	-0.227	-0.227	0.000	0.000	0.000	0.000
45	A	51	SER	0	-0.034	-0.018	17.360	-0.035	-0.035	0.000	0.000	0.000	0.000
46	A	52	LYS	1	0.930	0.952	11.469	0.404	0.404	0.000	0.000	0.000	0.000
47	A	53	ARG	1	0.887	0.965	14.270	0.150	0.150	0.000	0.000	0.000	0.000
48	A	54	VAL	0	0.037	0.028	15.655	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	55	ALA	0	0.063	0.037	15.380	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	56	VAL	0	-0.024	-0.014	10.635	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	57	VAL	0	0.033	0.017	12.977	-0.108	-0.108	0.000	0.000	0.000	0.000
52	A	58	ASP	-1	-0.861	-0.924	15.190	-0.519	-0.519	0.000	0.000	0.000	0.000
53	A	59	ASN	0	-0.098	-0.059	12.336	0.032	0.032	0.000	0.000	0.000	0.000
54	A	60	PHE	0	0.004	0.006	10.505	-0.047	-0.047	0.000	0.000	0.000	0.000
55	A	61	THR	0	0.013	-0.010	12.918	0.024	0.024	0.000	0.000	0.000	0.000
56	A	62	LYS	1	0.946	0.988	16.329	0.632	0.632	0.000	0.000	0.000	0.000
57	A	63	ALA	0	0.022	0.006	12.670	0.044	0.044	0.000	0.000	0.000	0.000
58	A	64	LEU	0	0.014	0.029	14.727	0.034	0.034	0.000	0.000	0.000	0.000
59	A	65	LYS	1	0.941	0.963	15.781	0.499	0.499	0.000	0.000	0.000	0.000
60	A	66	GLN	0	-0.064	-0.051	16.566	0.107	0.107	0.000	0.000	0.000	0.000
61	A	67	SER	0	0.045	0.014	14.633	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	68	VAL	0	-0.036	-0.018	17.028	0.050	0.050	0.000	0.000	0.000	0.000
63	A	69	LEU	0	-0.095	-0.052	19.880	0.051	0.051	0.000	0.000	0.000	0.000
64	A	70	GLU	-1	-0.872	-0.928	17.596	-0.699	-0.699	0.000	0.000	0.000	0.000
65	A	71	HIS	0	-0.084	-0.033	16.496	0.002	0.002	0.000	0.000	0.000	0.000
66	A	72	HIS	0	-0.038	-0.001	21.449	0.041	0.041	0.000	0.000	0.000	0.000
67	A	73	HIS	0	-0.014	-0.004	22.597	0.038	0.038	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:7:TYR)