FMO DATABASE

FMODB ID: 7JRQK

Calculation Name: 2C5J-A-Xray310

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q03322

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	89
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-486287.587079
FMO2-HF: Nuclear repulsion	450375.804622
FMO2-HF: Total energy	-35911.782457
FMO2-MP2: Total energy	-36017.537449

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:5:ACE )

Summations of interaction energy for fragment #1(A:5:ACE )

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.
1.773	2.658	-0.005	-0.372	-0.508	-0.001

Interaction energy analysis for fragmet #1(A:5:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.023

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	7	PRO	0	0.011	0.003	3.846	1.078	1.963	-0.005	-0.372	-0.508	-0.001
4	A	8	PHE	0	0.066	0.043	6.728	0.371	0.371	0.000	0.000	0.000	0.000
5	A	9	GLN	0	-0.005	-0.014	5.490	0.466	0.466	0.000	0.000	0.000	0.000
6	A	10	GLN	0	-0.098	-0.046	6.126	0.545	0.545	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.062	0.035	7.725	0.130	0.130	0.000	0.000	0.000	0.000
8	A	12	VAL	0	0.005	0.018	10.748	0.098	0.098	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.826	0.911	8.697	-0.172	-0.172	0.000	0.000	0.000	0.000
10	A	14	ASP	-1	-0.810	-0.909	11.279	0.116	0.116	0.000	0.000	0.000	0.000
11	A	15	THR	0	0.044	0.025	13.332	0.018	0.018	0.000	0.000	0.000	0.000
12	A	16	LYS	1	0.937	0.973	14.494	0.061	0.061	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.930	-0.979	13.697	0.160	0.160	0.000	0.000	0.000	0.000
14	A	18	GLN	0	-0.024	-0.007	16.971	0.004	0.004	0.000	0.000	0.000	0.000
15	A	19	LEU	0	0.039	0.016	19.208	0.005	0.005	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.030	-0.018	18.823	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	21	ARG	1	0.881	0.946	16.663	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	22	ILE	0	0.083	0.053	23.167	0.003	0.003	0.000	0.000	0.000	0.000
19	A	23	ASN	0	0.013	0.009	24.942	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	24	ASN	0	-0.040	-0.039	23.865	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	25	TYR	0	-0.045	-0.027	27.318	0.005	0.005	0.000	0.000	0.000	0.000
22	A	26	ILE	0	0.113	0.058	29.219	0.000	0.000	0.000	0.000	0.000	0.000
23	A	27	THR	0	-0.057	-0.014	30.123	0.000	0.000	0.000	0.000	0.000	0.000
24	A	28	ARG	1	0.889	0.935	27.271	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	29	HIS	0	0.009	0.002	32.498	0.000	0.000	0.000	0.000	0.000	0.000
26	A	30	ASN	0	0.018	0.021	34.773	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.185	-0.088	35.269	0.001	0.001	0.000	0.000	0.000	0.000
28	A	32	ALA	0	-0.009	0.009	37.582	0.000	0.000	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.023	-0.005	39.386	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-1.011	-1.026	40.754	0.013	0.013	0.000	0.000	0.000	0.000
31	A	35	ASP	-1	-0.875	-0.925	37.333	0.004	0.004	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.913	-0.952	37.878	0.000	0.000	0.000	0.000	0.000	0.000
33	A	37	GLN	0	-0.097	-0.072	33.443	0.000	0.000	0.000	0.000	0.000	0.000
34	A	38	GLU	-1	-0.911	-0.951	33.004	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.982	-0.987	33.669	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	40	GLU	-1	-0.817	-0.914	30.214	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.061	-0.032	28.576	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	42	GLN	0	-0.043	-0.031	28.839	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.915	-0.948	29.056	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	44	ILE	0	0.004	-0.004	23.765	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	45	LEU	0	-0.079	-0.046	24.596	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.975	0.995	25.575	0.030	0.030	0.000	0.000	0.000	0.000
43	A	47	ASP	-1	-0.866	-0.914	22.477	-0.056	-0.056	0.000	0.000	0.000	0.000
44	A	48	VAL	0	-0.066	-0.047	20.165	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	49	GLU	-1	-0.955	-0.986	21.228	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.981	-0.981	21.943	-0.105	-0.105	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.036	0.013	16.602	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	52	ILE	0	-0.044	-0.027	18.115	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	53	VAL	0	0.002	-0.002	19.656	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	54	ASP	-1	-0.880	-0.937	17.666	-0.188	-0.188	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.066	-0.033	13.589	-0.048	-0.048	0.000	0.000	0.000	0.000
52	A	56	ASP	-1	-0.882	-0.920	16.727	-0.218	-0.218	0.000	0.000	0.000	0.000
53	A	57	ARG	1	0.827	0.901	19.715	0.145	0.145	0.000	0.000	0.000	0.000
54	A	58	SER	0	-0.053	-0.036	14.625	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	59	ILE	0	0.035	0.017	15.662	-0.031	-0.031	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.049	-0.026	17.141	0.007	0.007	0.000	0.000	0.000	0.000
57	A	61	VAL	0	-0.042	-0.027	17.416	0.017	0.017	0.000	0.000	0.000	0.000
58	A	62	MET	0	0.024	0.024	13.833	-0.027	-0.027	0.000	0.000	0.000	0.000
59	A	63	LYS	1	0.955	0.974	16.962	0.222	0.222	0.000	0.000	0.000	0.000
60	A	64	ARG	1	0.861	0.946	20.054	0.233	0.233	0.000	0.000	0.000	0.000
61	A	65	ASP	-1	-0.814	-0.921	17.665	-0.291	-0.291	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.933	-0.954	15.533	-0.391	-0.391	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.059	-0.041	19.556	0.017	0.017	0.000	0.000	0.000	0.000
64	A	68	GLU	-1	-0.937	-0.967	22.465	-0.162	-0.162	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.899	-0.940	17.908	-0.278	-0.278	0.000	0.000	0.000	0.000
66	A	70	VAL	0	-0.090	-0.044	21.577	0.021	0.021	0.000	0.000	0.000	0.000
67	A	71	SER	0	0.008	0.002	23.758	0.019	0.019	0.000	0.000	0.000	0.000
68	A	72	GLY	0	-0.003	0.010	25.198	0.013	0.013	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.943	0.958	18.391	0.213	0.213	0.000	0.000	0.000	0.000
70	A	74	GLU	-1	-0.926	-0.965	25.611	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	75	ALA	0	-0.028	-0.019	28.842	0.012	0.012	0.000	0.000	0.000	0.000
72	A	76	GLN	0	0.003	-0.002	25.355	0.002	0.002	0.000	0.000	0.000	0.000
73	A	77	VAL	0	-0.011	-0.005	28.389	0.010	0.010	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.964	0.977	31.011	0.078	0.078	0.000	0.000	0.000	0.000
75	A	79	ASN	0	0.037	0.017	32.826	0.009	0.009	0.000	0.000	0.000	0.000
76	A	80	ILE	0	0.018	0.010	30.695	0.006	0.006	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.902	0.960	34.023	0.074	0.074	0.000	0.000	0.000	0.000
78	A	82	GLN	0	0.044	0.022	37.151	0.002	0.002	0.000	0.000	0.000	0.000
79	A	83	GLN	0	-0.042	-0.022	36.507	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	LEU	0	-0.025	-0.013	38.504	0.004	0.004	0.000	0.000	0.000	0.000
81	A	85	ASP	-1	-0.915	-0.957	40.268	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.014	-0.016	42.562	0.003	0.003	0.000	0.000	0.000	0.000
83	A	87	LEU	0	-0.041	-0.021	41.462	0.003	0.003	0.000	0.000	0.000	0.000
84	A	88	LYS	1	0.924	0.965	42.897	0.041	0.041	0.000	0.000	0.000	0.000
85	A	89	LEU	0	0.063	0.042	46.372	0.001	0.001	0.000	0.000	0.000	0.000
86	A	90	ARG	1	0.882	0.938	46.237	0.030	0.030	0.000	0.000	0.000	0.000
87	A	91	PHE	0	-0.068	-0.043	47.795	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.912	-0.939	49.743	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	93	NME	0	-0.085	-0.027	52.362	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:5:ACE )