FMO DATABASE

FMODB ID: 2J2KR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-478371.3716
FMO2-HF: Nuclear repulsion	447872.276834
FMO2-HF: Total energy	-30499.094766
FMO2-MP2: Total energy	-30588.531625

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.
-35.833	-32.128	0.3	-1.454	-2.55	-0.003

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 : 0.984 / q_NPA : 0.989

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	-0.070	-0.038	3.102	-11.003	-7.566	0.296	-1.421	-2.312	-0.003
4	A	6	LEU	0	-0.005	0.010	3.863	4.775	5.043	0.004	-0.033	-0.238	0.000
5	A	7	THR	0	-0.008	-0.029	6.525	-0.070	-0.070	0.000	0.000	0.000	0.000
6	A	8	ALA	0	0.016	-0.003	9.508	-0.957	-0.957	0.000	0.000	0.000	0.000
7	A	9	GLU	-1	-0.848	-0.938	11.374	-21.084	-21.084	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.901	-0.930	9.637	-27.498	-27.498	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.014	0.003	7.105	-0.174	-0.174	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.809	-0.893	9.582	-16.616	-16.616	0.000	0.000	0.000	0.000
11	A	13	ARG	1	0.879	0.938	13.196	20.206	20.206	0.000	0.000	0.000	0.000
12	A	14	GLY	0	-0.008	0.003	11.646	1.014	1.014	0.000	0.000	0.000	0.000
13	A	15	GLN	0	-0.026	-0.033	10.366	1.699	1.699	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.846	0.916	13.890	17.068	17.068	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.012	0.008	15.616	0.887	0.887	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.007	-0.008	15.909	0.776	0.776	0.000	0.000	0.000	0.000
17	A	19	GLU	-1	-0.924	-0.965	16.937	-13.815	-13.815	0.000	0.000	0.000	0.000
18	A	20	LEU	0	0.017	0.010	19.501	0.835	0.835	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.004	-0.005	18.548	0.629	0.629	0.000	0.000	0.000	0.000
20	A	22	ARG	1	0.806	0.900	20.318	12.980	12.980	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.028	-0.024	22.206	0.661	0.661	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.026	-0.009	24.839	0.491	0.491	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.748	0.849	22.109	13.106	13.106	0.000	0.000	0.000	0.000
24	A	26	GLY	0	0.046	0.030	26.624	0.427	0.427	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.914	-0.964	27.832	-10.063	-10.063	0.000	0.000	0.000	0.000
26	A	28	MET	0	-0.018	0.010	28.850	0.137	0.137	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.029	0.008	27.764	-0.614	-0.614	0.000	0.000	0.000	0.000
28	A	30	MET	0	-0.009	-0.018	19.655	-0.127	-0.127	0.000	0.000	0.000	0.000
29	A	31	VAL	0	-0.018	-0.014	24.793	-0.313	-0.313	0.000	0.000	0.000	0.000
30	A	32	THR	0	0.013	0.011	26.710	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.090	0.054	24.156	0.006	0.006	0.000	0.000	0.000	0.000
32	A	34	ALA	0	-0.046	-0.025	23.158	-0.115	-0.115	0.000	0.000	0.000	0.000
33	A	35	PHE	0	-0.046	-0.021	24.470	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.831	-0.910	27.729	-9.897	-9.897	0.000	0.000	0.000	0.000
35	A	37	ALA	0	-0.038	-0.021	24.065	0.146	0.146	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.008	0.014	25.006	-0.203	-0.203	0.000	0.000	0.000	0.000
37	A	39	ILE	0	-0.060	-0.028	19.479	-0.660	-0.660	0.000	0.000	0.000	0.000
38	A	40	SER	0	0.027	0.018	18.898	0.198	0.198	0.000	0.000	0.000	0.000
39	A	41	VAL	0	0.090	0.024	20.226	-0.404	-0.404	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.795	-0.890	15.218	-18.985	-18.985	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.007	-0.009	15.535	-1.347	-1.347	0.000	0.000	0.000	0.000
42	A	44	LEU	0	0.066	0.047	15.922	-0.881	-0.881	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.907	0.932	16.036	15.608	15.608	0.000	0.000	0.000	0.000
44	A	46	LYS	1	0.864	0.958	11.647	21.896	21.896	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.004	0.005	12.872	-1.212	-1.212	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.752	-0.845	14.779	-14.506	-14.506	0.000	0.000	0.000	0.000
47	A	49	THR	0	-0.051	-0.050	13.614	-0.298	-0.298	0.000	0.000	0.000	0.000
48	A	50	GLY	0	0.039	0.026	11.751	-0.980	-0.980	0.000	0.000	0.000	0.000
49	A	51	ARG	1	0.795	0.898	8.401	20.232	20.232	0.000	0.000	0.000	0.000
50	A	52	ILE	0	-0.054	-0.025	8.300	-2.216	-2.216	0.000	0.000	0.000	0.000
51	A	53	ALA	0	-0.001	-0.002	5.462	0.477	0.477	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.037	0.009	7.202	0.568	0.568	0.000	0.000	0.000	0.000
53	A	55	PRO	0	-0.019	-0.004	10.581	1.130	1.130	0.000	0.000	0.000	0.000
54	A	56	ALA	0	0.031	0.024	13.599	0.438	0.438	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.061	0.022	16.526	0.445	0.445	0.000	0.000	0.000	0.000
56	A	58	PHE	0	0.028	-0.003	19.711	0.385	0.385	0.000	0.000	0.000	0.000
57	A	59	THR	0	0.004	0.008	17.975	0.291	0.291	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.027	0.010	16.591	0.307	0.307	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.018	0.014	20.367	0.523	0.523	0.000	0.000	0.000	0.000
60	A	62	ALA	0	-0.041	-0.008	23.410	0.521	0.521	0.000	0.000	0.000	0.000
61	A	63	VAL	0	0.005	-0.017	20.804	0.359	0.359	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.014	0.007	23.820	0.348	0.348	0.000	0.000	0.000	0.000
63	A	65	ARG	1	0.887	0.938	25.442	11.234	11.234	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.055	-0.014	27.011	0.338	0.338	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.079	-0.046	24.422	0.219	0.219	0.000	0.000	0.000	0.000
66	A	68	ASP	-1	-0.958	-0.963	28.595	-9.106	-9.106	0.000	0.000	0.000	0.000
67	A	69	LEU	0	-0.021	0.004	24.612	0.045	0.045	0.000	0.000	0.000	0.000
68	A	70	SER	0	0.027	0.014	28.213	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	71	LEU	0	0.003	-0.027	23.125	-0.366	-0.366	0.000	0.000	0.000	0.000
70	A	72	ASP	-1	-0.923	-0.952	25.064	-11.169	-11.169	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.893	-0.951	27.008	-10.297	-10.297	0.000	0.000	0.000	0.000
72	A	74	VAL	0	-0.068	-0.040	21.522	-0.326	-0.326	0.000	0.000	0.000	0.000
73	A	75	ALA	0	-0.040	-0.032	21.931	-0.503	-0.503	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.023	0.017	22.937	-0.302	-0.302	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.029	0.001	20.611	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.058	-0.023	17.911	-0.676	-0.676	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.038	0.030	20.179	0.353	0.353	0.000	0.000	0.000	0.000
78	A	80	PHE	0	0.016	-0.003	18.032	-1.207	-1.207	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.016	0.018	20.030	0.640	0.640	0.000	0.000	0.000	0.000
80	A	82	PRO	0	-0.011	-0.036	21.510	-0.372	-0.372	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.032	0.029	20.671	0.476	0.476	0.000	0.000	0.000	0.000
82	A	84	SER	0	-0.025	0.006	23.725	-0.036	-0.036	0.000	0.000	0.000	0.000

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