FMO DATABASE

FMODB ID: 6N63Z

Calculation Name: 2OFY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OFY

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S9B8

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	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	82
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-479051.197892
FMO2-HF: Nuclear repulsion	448551.847739
FMO2-HF: Total energy	-30499.350153
FMO2-MP2: Total energy	-30588.667974

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-45.204	-40.788	0.864	-2.35	-2.931	-0.013

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.986 / q_NPA : 0.992

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	5	PRO	0	-0.049	-0.033	2.734	-17.274	-13.076	0.865	-2.328	-2.735	-0.013
4	A	6	LEU	0	-0.010	0.008	4.284	4.057	4.275	-0.001	-0.022	-0.196	0.000
5	A	7	THR	0	-0.019	-0.040	6.395	0.360	0.360	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.018	0.003	9.287	-1.297	-1.297	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.828	-0.926	11.072	-21.110	-21.110	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.905	-0.926	9.616	-27.145	-27.145	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.014	-0.002	7.064	-0.124	-0.124	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.813	-0.893	9.520	-16.626	-16.626	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.862	0.934	13.229	20.450	20.450	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.000	0.001	11.634	1.016	1.016	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.035	-0.028	10.148	1.747	1.747	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.846	0.901	14.042	16.899	16.899	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.016	0.003	15.374	0.891	0.891	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.005	-0.002	15.924	0.765	0.765	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.921	-0.966	17.002	-14.036	-14.036	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.012	0.020	19.419	0.827	0.827	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.001	-0.010	18.642	0.630	0.630	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.797	0.889	20.214	13.032	13.032	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.042	-0.037	22.098	0.679	0.679	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.010	-0.001	24.936	0.490	0.490	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.750	0.842	22.121	13.121	13.121	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.046	0.029	26.626	0.372	0.372	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.915	-0.959	27.706	-10.137	-10.137	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.018	0.012	28.735	0.086	0.086	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.016	0.002	27.612	-0.637	-0.637	0.000	0.000	0.000	0.000
28	A	30	MET	0	0.014	-0.007	19.861	-0.118	-0.118	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.021	-0.015	24.843	-0.309	-0.309	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.014	0.019	26.865	-0.080	-0.080	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.098	0.049	24.443	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.052	-0.023	23.010	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.030	-0.011	24.409	-0.120	-0.120	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.842	-0.922	27.601	-10.017	-10.017	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.023	-0.003	23.950	0.132	0.132	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.012	0.006	25.459	-0.064	-0.064	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.071	-0.037	19.668	-0.616	-0.616	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.043	0.027	19.205	0.220	0.220	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.076	0.018	20.248	-0.508	-0.508	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.766	-0.874	15.021	-19.295	-19.295	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.029	-0.014	15.844	-1.385	-1.385	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.075	0.045	16.272	-0.799	-0.799	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.903	0.934	16.564	15.500	15.500	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.864	0.952	11.908	21.485	21.485	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.022	0.011	12.774	-1.379	-1.379	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.765	-0.851	14.963	-14.684	-14.684	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.042	-0.031	13.206	-0.238	-0.238	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.054	0.034	11.423	-1.139	-1.139	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.748	0.863	8.301	19.804	19.804	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.072	-0.031	8.323	-2.359	-2.359	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.029	0.008	5.321	0.732	0.732	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.023	0.007	7.193	0.011	0.011	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.014	-0.009	10.340	1.260	1.260	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.028	0.025	13.506	0.740	0.740	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.059	0.024	16.245	0.569	0.569	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.043	0.011	19.383	0.394	0.394	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.000	0.007	18.094	0.327	0.327	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.004	0.002	16.508	0.270	0.270	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.032	0.017	20.261	0.499	0.499	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.064	-0.025	23.239	0.526	0.526	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.016	-0.011	20.857	0.339	0.339	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.027	0.018	23.828	0.381	0.381	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.851	0.930	25.452	11.369	11.369	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.071	-0.035	27.104	0.379	0.379	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.074	-0.044	24.845	0.159	0.159	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.941	-0.965	28.911	-9.191	-9.191	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.032	0.006	24.554	0.050	0.050	0.000	0.000	0.000	0.000
68	A	70	SER	0	-0.013	-0.025	27.839	-0.256	-0.256	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.019	-0.015	23.196	-0.409	-0.409	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.909	-0.948	24.818	-11.326	-11.326	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.859	-0.917	26.628	-10.446	-10.446	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.047	-0.032	21.236	-0.322	-0.322	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.037	-0.024	22.031	-0.619	-0.619	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.001	0.003	23.061	-0.263	-0.263	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.015	0.013	20.871	0.091	0.091	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.062	-0.018	17.799	-0.823	-0.823	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.040	0.026	19.614	0.390	0.390	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.014	-0.006	17.401	-1.225	-1.225	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.015	0.018	19.843	0.665	0.665	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.023	-0.028	21.112	-0.433	-0.433	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.050	0.033	20.449	0.348	0.348	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.030	0.000	23.291	-0.172	-0.172	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)