FMO DATABASE

FMODB ID: 72GJK

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	OptH
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	-478616.677711
FMO2-HF: Nuclear repulsion	448117.966111
FMO2-HF: Total energy	-30498.711601
FMO2-MP2: Total energy	-30588.2253

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.
-35.004	-31.743	0.349	-1.248	-2.362	-0.008

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 : 0.952 / q_NPA : 0.958

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	5	PRO	0	-0.067	-0.037	3.034	-11.532	-8.544	0.347	-1.217	-2.118	-0.008
4	A	6	LEU	0	-0.002	0.011	3.944	4.381	4.654	0.002	-0.031	-0.244	0.000
5	A	7	THR	0	0.005	0.000	6.644	0.138	0.138	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.039	0.009	9.637	-1.104	-1.104	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.848	-0.935	11.550	-20.795	-20.795	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.933	-0.971	9.620	-28.000	-28.000	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.022	-0.001	7.254	-0.254	-0.254	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.890	-0.946	9.584	-16.982	-16.982	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.867	0.926	13.211	20.005	20.005	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.007	0.002	11.503	1.007	1.007	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.011	-0.026	10.328	1.693	1.693	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.930	0.984	13.784	17.178	17.178	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.004	0.010	15.374	0.865	0.865	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.007	-0.007	15.731	0.774	0.774	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.931	-0.970	16.739	-13.518	-13.518	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.030	0.004	19.348	0.824	0.824	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.014	-0.006	18.269	0.634	0.634	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.811	0.905	20.083	13.190	13.190	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.004	-0.006	21.985	0.677	0.677	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.020	-0.008	24.638	0.480	0.480	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.739	0.847	21.786	13.241	13.241	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.035	0.025	26.381	0.428	0.428	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.911	-0.964	27.585	-10.077	-10.077	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.023	0.005	28.546	0.132	0.132	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.026	0.016	27.455	-0.630	-0.630	0.000	0.000	0.000	0.000
28	A	30	MET	0	0.000	-0.018	19.342	-0.108	-0.108	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.012	-0.008	24.370	-0.332	-0.332	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.008	-0.002	26.327	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.078	0.051	23.978	0.019	0.019	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.045	-0.021	22.821	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.048	-0.024	24.127	-0.091	-0.091	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.851	-0.920	27.374	-9.927	-9.927	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.066	-0.044	23.743	0.124	0.124	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.014	0.010	24.658	-0.204	-0.204	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.062	-0.029	19.203	-0.676	-0.676	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.031	0.014	18.249	0.269	0.269	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.085	0.021	19.836	-0.394	-0.394	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.855	-0.935	15.519	-18.576	-18.576	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.013	-0.003	15.173	-1.508	-1.508	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.068	0.046	15.589	-0.891	-0.891	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.921	0.955	15.391	15.575	15.575	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.904	0.964	10.872	23.338	23.338	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.010	0.008	12.570	-1.239	-1.239	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.757	-0.854	14.493	-14.787	-14.787	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.055	-0.045	13.180	-0.413	-0.413	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.045	0.028	11.555	-0.974	-0.974	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.805	0.909	8.131	20.869	20.869	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.051	-0.020	7.974	-2.521	-2.521	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.004	-0.002	5.165	0.545	0.545	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.031	0.002	6.932	0.810	0.810	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.010	0.001	10.335	1.109	1.109	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.034	0.025	13.319	0.482	0.482	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.056	0.022	16.234	0.428	0.428	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.030	-0.006	19.448	0.373	0.373	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.008	0.008	17.857	0.315	0.315	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.026	0.014	16.369	0.301	0.301	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.016	0.015	20.085	0.526	0.526	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.038	-0.018	23.118	0.542	0.542	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.021	-0.012	20.472	0.367	0.367	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.010	0.009	23.539	0.345	0.345	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.918	0.973	25.174	11.336	11.336	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.051	-0.012	26.740	0.327	0.327	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.074	-0.041	23.997	0.209	0.209	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.940	-0.956	28.324	-9.135	-9.135	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.038	-0.003	24.234	0.043	0.043	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.025	0.012	27.975	-0.200	-0.200	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.006	-0.029	23.007	-0.361	-0.361	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.914	-0.946	24.888	-11.191	-11.191	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.908	-0.955	26.870	-10.276	-10.276	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.069	-0.036	21.353	-0.330	-0.330	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.034	-0.032	21.802	-0.505	-0.505	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.028	0.019	22.844	-0.302	-0.302	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.029	0.004	20.437	0.012	0.012	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.070	-0.039	17.906	-0.699	-0.699	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.032	0.027	20.158	0.321	0.321	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.018	0.000	18.191	-1.155	-1.155	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.006	0.013	20.067	0.630	0.630	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.015	-0.037	21.590	-0.372	-0.372	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.032	0.035	21.487	0.449	0.449	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.013	0.006	23.839	-0.097	-0.097	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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