FMO DATABASE

FMODB ID: 1NLYZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-333674.182501
FMO2-HF: Nuclear repulsion	306101.250193
FMO2-HF: Total energy	-27572.932309
FMO2-MP2: Total energy	-27652.065191

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.
0.364	1.664	-0.017	-0.517	-0.765	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 : -0.009 / q_NPA : -0.017

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	0.050	0.025	3.821	-0.657	0.643	-0.017	-0.517	-0.765	0.002
4	A	63	GLN	0	0.049	0.012	6.101	0.452	0.452	0.000	0.000	0.000	0.000
5	A	64	THR	0	0.022	0.012	8.989	0.127	0.127	0.000	0.000	0.000	0.000
6	A	65	GLU	-1	-0.811	-0.902	9.528	-0.400	-0.400	0.000	0.000	0.000	0.000
7	A	66	PHE	0	-0.004	0.016	10.176	0.108	0.108	0.000	0.000	0.000	0.000
8	A	67	ASN	0	0.041	0.007	11.918	0.094	0.094	0.000	0.000	0.000	0.000
9	A	68	LYS	1	0.824	0.900	13.629	0.429	0.429	0.000	0.000	0.000	0.000
10	A	69	LEU	0	0.036	0.029	14.875	0.032	0.032	0.000	0.000	0.000	0.000
11	A	70	LEU	0	0.014	0.010	16.093	0.033	0.033	0.000	0.000	0.000	0.000
12	A	71	LEU	0	0.027	0.005	17.925	0.020	0.020	0.000	0.000	0.000	0.000
13	A	72	GLU	-1	-0.862	-0.920	19.758	-0.122	-0.122	0.000	0.000	0.000	0.000
14	A	73	CYS	0	-0.026	-0.016	19.705	0.015	0.015	0.000	0.000	0.000	0.000
15	A	74	VAL	0	0.018	0.016	21.801	0.012	0.012	0.000	0.000	0.000	0.000
16	A	75	VAL	0	0.021	0.013	24.042	0.008	0.008	0.000	0.000	0.000	0.000
17	A	76	LYS	1	0.862	0.926	24.579	0.103	0.103	0.000	0.000	0.000	0.000
18	A	77	THR	0	-0.014	-0.013	25.574	0.006	0.006	0.000	0.000	0.000	0.000
19	A	78	GLN	0	0.058	0.039	28.081	0.007	0.007	0.000	0.000	0.000	0.000
20	A	79	SER	0	-0.016	-0.011	29.920	0.004	0.004	0.000	0.000	0.000	0.000
21	A	80	SER	0	-0.052	-0.045	30.320	0.001	0.001	0.000	0.000	0.000	0.000
22	A	81	VAL	0	0.033	0.006	31.571	0.002	0.002	0.000	0.000	0.000	0.000
23	A	82	ALA	0	-0.009	0.005	33.896	0.003	0.003	0.000	0.000	0.000	0.000
24	A	83	LYS	1	0.873	0.934	34.125	0.038	0.038	0.000	0.000	0.000	0.000
25	A	84	ILE	0	0.011	0.008	34.343	0.001	0.001	0.000	0.000	0.000	0.000
26	A	85	LEU	0	0.022	0.018	37.913	0.002	0.002	0.000	0.000	0.000	0.000
27	A	86	GLY	0	0.022	0.010	39.718	0.001	0.001	0.000	0.000	0.000	0.000
28	A	87	ILE	0	-0.040	-0.022	39.999	0.001	0.001	0.000	0.000	0.000	0.000
29	A	88	GLU	-1	-0.891	-0.958	40.818	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	89	SER	0	-0.106	-0.050	43.553	0.001	0.001	0.000	0.000	0.000	0.000
31	A	90	LEU	0	-0.049	-0.019	45.792	0.001	0.001	0.000	0.000	0.000	0.000
32	A	91	SER	0	-0.005	-0.008	46.477	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	PRO	0	0.032	0.003	48.467	0.001	0.001	0.000	0.000	0.000	0.000
34	A	93	HIS	0	-0.031	0.006	46.244	0.000	0.000	0.000	0.000	0.000	0.000
35	A	94	VAL	0	-0.013	-0.001	47.167	0.002	0.002	0.000	0.000	0.000	0.000
36	A	95	SER	0	-0.005	-0.003	50.452	0.000	0.000	0.000	0.000	0.000	0.000
37	A	96	GLY	0	-0.003	-0.007	53.219	0.001	0.001	0.000	0.000	0.000	0.000
38	A	97	ASN	0	-0.020	-0.002	50.567	0.001	0.001	0.000	0.000	0.000	0.000
39	A	98	SER	0	0.057	0.018	50.771	0.000	0.000	0.000	0.000	0.000	0.000
40	A	99	LYS	1	0.942	0.983	44.555	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	100	PHE	0	-0.002	-0.036	43.891	0.001	0.001	0.000	0.000	0.000	0.000
42	A	101	GLU	-1	-0.869	-0.918	47.033	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	102	TYR	0	0.013	0.001	40.743	0.000	0.000	0.000	0.000	0.000	0.000
44	A	103	ALA	0	0.010	0.000	45.036	0.000	0.000	0.000	0.000	0.000	0.000
45	A	104	ASN	0	-0.013	-0.009	46.128	0.000	0.000	0.000	0.000	0.000	0.000
46	A	105	MET	0	-0.027	0.005	42.251	0.002	0.002	0.000	0.000	0.000	0.000
47	A	106	VAL	0	-0.027	-0.016	41.170	0.001	0.001	0.000	0.000	0.000	0.000
48	A	107	GLU	-1	-0.770	-0.842	41.419	0.001	0.001	0.000	0.000	0.000	0.000
49	A	108	ASP	-1	-0.912	-0.947	41.543	0.013	0.013	0.000	0.000	0.000	0.000
50	A	109	ILE	0	-0.025	-0.027	36.409	0.002	0.002	0.000	0.000	0.000	0.000
51	A	110	ARG	1	0.785	0.862	37.603	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	111	GLU	-1	-0.919	-0.939	38.466	0.010	0.010	0.000	0.000	0.000	0.000
53	A	112	LYS	1	0.878	0.939	34.400	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	113	VAL	0	-0.022	-0.019	32.643	0.003	0.003	0.000	0.000	0.000	0.000
55	A	114	SER	0	-0.042	-0.043	34.126	0.000	0.000	0.000	0.000	0.000	0.000
56	A	115	SER	0	-0.022	-0.018	36.038	0.002	0.002	0.000	0.000	0.000	0.000
57	A	116	GLU	-1	-0.848	-0.923	31.328	0.040	0.040	0.000	0.000	0.000	0.000
58	A	117	MET	0	-0.050	-0.036	28.994	0.003	0.003	0.000	0.000	0.000	0.000
59	A	118	GLU	-1	-0.775	-0.849	32.195	0.011	0.011	0.000	0.000	0.000	0.000
60	A	119	ARG	1	0.893	0.962	30.954	-0.050	-0.050	0.000	0.000	0.000	0.000
61	A	120	PHE	0	-0.088	-0.049	27.671	0.006	0.006	0.000	0.000	0.000	0.000
62	A	121	PHE	0	-0.061	-0.031	25.117	0.001	0.001	0.000	0.000	0.000	0.000
63	A	122	PRO	0	0.024	0.030	30.785	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	123	LYS	1	0.775	0.844	34.227	-0.008	-0.008	0.000	0.000	0.000	0.000
65	A	124	ASN	0	-0.081	-0.048	36.616	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	125	ASP	-1	-0.951	-0.975	33.496	0.011	0.011	0.000	0.000	0.000	0.000
67	A	126	ASP	-1	-0.964	-0.983	34.885	0.023	0.023	0.000	0.000	0.000	0.000
68	A	127	GLU	-1	-0.968	-0.953	36.797	0.021	0.021	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:ALA)