FMO DATABASE

FMODB ID: G52R1

Calculation Name: 2G7O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2G7O

Chain ID: A

ChEMBL ID:

UniProt ID: P10026

Base Structure: X-ray

Registration Date: 2023-09-23

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-334668.810485
FMO2-HF: Nuclear repulsion	307095.730056
FMO2-HF: Total energy	-27573.080429
FMO2-MP2: Total energy	-27652.168003

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:60:ALA)

Summations of interaction energy for fragment #1(A:60:ALA)

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.
0.649	1.79	-0.008	-0.445	-0.688	0.002

Interaction energy analysis for fragmet #1(A:60:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.006 / q_NPA : -0.012

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	62	ASN	0	0.054	0.027	3.866	-0.338	0.803	-0.008	-0.445	-0.688	0.002
4	A	63	GLN	0	0.036	0.004	6.116	0.447	0.447	0.000	0.000	0.000	0.000
5	A	64	THR	0	0.015	0.012	8.730	0.096	0.096	0.000	0.000	0.000	0.000
6	A	65	GLU	-1	-0.811	-0.895	9.496	-0.357	-0.357	0.000	0.000	0.000	0.000
7	A	66	PHE	0	-0.003	0.011	10.116	0.093	0.093	0.000	0.000	0.000	0.000
8	A	67	ASN	0	0.045	0.016	11.863	0.083	0.083	0.000	0.000	0.000	0.000
9	A	68	LYS	1	0.819	0.894	13.595	0.363	0.363	0.000	0.000	0.000	0.000
10	A	69	LEU	0	0.030	0.022	14.588	0.027	0.027	0.000	0.000	0.000	0.000
11	A	70	LEU	0	0.026	0.016	16.007	0.026	0.026	0.000	0.000	0.000	0.000
12	A	71	LEU	0	0.013	0.003	17.843	0.017	0.017	0.000	0.000	0.000	0.000
13	A	72	GLU	-1	-0.852	-0.918	19.752	-0.118	-0.118	0.000	0.000	0.000	0.000
14	A	73	CYS	0	-0.038	-0.024	19.511	0.012	0.012	0.000	0.000	0.000	0.000
15	A	74	VAL	0	0.019	0.018	21.807	0.009	0.009	0.000	0.000	0.000	0.000
16	A	75	VAL	0	0.024	0.019	24.051	0.006	0.006	0.000	0.000	0.000	0.000
17	A	76	LYS	1	0.855	0.917	24.205	0.101	0.101	0.000	0.000	0.000	0.000
18	A	77	THR	0	-0.005	-0.004	25.437	0.004	0.004	0.000	0.000	0.000	0.000
19	A	78	GLN	0	0.050	0.027	27.981	0.004	0.004	0.000	0.000	0.000	0.000
20	A	79	SER	0	-0.029	-0.016	29.774	0.003	0.003	0.000	0.000	0.000	0.000
21	A	80	SER	0	-0.040	-0.031	30.240	0.000	0.000	0.000	0.000	0.000	0.000
22	A	81	VAL	0	0.029	0.003	31.441	0.002	0.002	0.000	0.000	0.000	0.000
23	A	82	ALA	0	0.013	0.010	33.862	0.002	0.002	0.000	0.000	0.000	0.000
24	A	83	LYS	1	0.869	0.936	33.933	0.032	0.032	0.000	0.000	0.000	0.000
25	A	84	ILE	0	0.002	-0.002	34.338	0.001	0.001	0.000	0.000	0.000	0.000
26	A	85	LEU	0	0.025	0.015	37.915	0.001	0.001	0.000	0.000	0.000	0.000
27	A	86	GLY	0	0.024	0.014	39.770	0.001	0.001	0.000	0.000	0.000	0.000
28	A	87	ILE	0	-0.037	-0.019	39.818	0.001	0.001	0.000	0.000	0.000	0.000
29	A	88	GLU	-1	-0.866	-0.948	41.035	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	89	SER	0	-0.094	-0.045	43.722	0.001	0.001	0.000	0.000	0.000	0.000
31	A	90	LEU	0	-0.040	-0.015	45.828	0.000	0.000	0.000	0.000	0.000	0.000
32	A	91	SER	0	0.000	-0.002	46.549	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	PRO	0	0.023	-0.006	48.534	0.001	0.001	0.000	0.000	0.000	0.000
34	A	93	HIS	0	-0.045	0.007	45.759	0.000	0.000	0.000	0.000	0.000	0.000
35	A	94	VAL	0	-0.004	0.002	46.732	0.002	0.002	0.000	0.000	0.000	0.000
36	A	95	SER	0	-0.022	-0.013	50.067	0.001	0.001	0.000	0.000	0.000	0.000
37	A	96	GLY	0	0.004	-0.002	52.888	0.001	0.001	0.000	0.000	0.000	0.000
38	A	97	ASN	0	-0.034	-0.013	50.327	0.002	0.002	0.000	0.000	0.000	0.000
39	A	98	SER	0	0.065	0.027	50.318	0.000	0.000	0.000	0.000	0.000	0.000
40	A	99	LYS	1	0.952	0.983	44.412	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	100	PHE	0	-0.011	-0.043	43.627	0.001	0.001	0.000	0.000	0.000	0.000
42	A	101	GLU	-1	-0.860	-0.919	46.689	0.001	0.001	0.000	0.000	0.000	0.000
43	A	102	TYR	0	-0.006	-0.011	40.334	0.001	0.001	0.000	0.000	0.000	0.000
44	A	103	ALA	0	0.007	0.009	44.624	0.000	0.000	0.000	0.000	0.000	0.000
45	A	104	ASN	0	-0.014	-0.014	45.692	0.001	0.001	0.000	0.000	0.000	0.000
46	A	105	MET	0	-0.024	0.016	41.942	0.002	0.002	0.000	0.000	0.000	0.000
47	A	106	VAL	0	-0.029	-0.013	40.844	0.001	0.001	0.000	0.000	0.000	0.000
48	A	107	GLU	-1	-0.789	-0.860	40.974	0.010	0.010	0.000	0.000	0.000	0.000
49	A	108	ASP	-1	-0.951	-0.967	41.070	0.019	0.019	0.000	0.000	0.000	0.000
50	A	109	ILE	0	-0.010	-0.014	36.067	0.002	0.002	0.000	0.000	0.000	0.000
51	A	110	ARG	1	0.735	0.839	37.300	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	111	GLU	-1	-0.820	-0.878	38.411	0.021	0.021	0.000	0.000	0.000	0.000
53	A	112	LYS	1	0.862	0.931	34.315	-0.038	-0.038	0.000	0.000	0.000	0.000
54	A	113	VAL	0	-0.026	-0.021	32.699	0.004	0.004	0.000	0.000	0.000	0.000
55	A	114	SER	0	-0.027	-0.041	34.118	0.002	0.002	0.000	0.000	0.000	0.000
56	A	115	SER	0	-0.013	-0.017	36.064	0.003	0.003	0.000	0.000	0.000	0.000
57	A	116	GLU	-1	-0.817	-0.896	31.252	0.058	0.058	0.000	0.000	0.000	0.000
58	A	117	MET	0	-0.028	-0.022	28.951	0.005	0.005	0.000	0.000	0.000	0.000
59	A	118	GLU	-1	-0.804	-0.869	32.274	0.031	0.031	0.000	0.000	0.000	0.000
60	A	119	ARG	1	0.841	0.915	31.157	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	120	PHE	0	-0.082	-0.041	27.905	0.008	0.008	0.000	0.000	0.000	0.000
62	A	121	PHE	0	-0.045	-0.020	25.116	0.004	0.004	0.000	0.000	0.000	0.000
63	A	122	PRO	0	0.042	0.048	30.775	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	123	LYS	1	0.738	0.820	34.092	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	124	ASN	0	-0.081	-0.051	36.605	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	125	ASP	-1	-0.944	-0.972	33.322	0.038	0.038	0.000	0.000	0.000	0.000
67	A	126	ASP	-1	-0.963	-0.976	34.620	0.047	0.047	0.000	0.000	0.000	0.000
68	A	127	GLU	-1	-0.966	-0.957	36.633	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:60:ALA)