FMO DATABASE

FMODB ID: 14ZVZ

Calculation Name: 4AGH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AGH

Chain ID: A

ChEMBL ID:

UniProt ID: G4NEJ8

Base Structure: X-ray

Registration Date: 2023-06-20

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	80
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-464994.644588
FMO2-HF: Nuclear repulsion	433622.973038
FMO2-HF: Total energy	-31371.671551
FMO2-MP2: Total energy	-31463.561494

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:38:GLY)

Summations of interaction energy for fragment #1(A:38:GLY)

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.
-0.0019999999999996	2.213	0.007	-1.064	-1.158	0.004

Interaction energy analysis for fragmet #1(A:38:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.020

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	40	GLN	0	-0.017	-0.015	3.808	0.611	2.399	-0.012	-0.894	-0.882	0.004
4	A	41	VAL	0	0.017	0.007	6.527	0.237	0.237	0.000	0.000	0.000	0.000
5	A	42	ASP	-1	-0.837	-0.924	10.301	-0.921	-0.921	0.000	0.000	0.000	0.000
6	A	43	ALA	0	-0.005	-0.011	12.747	0.093	0.093	0.000	0.000	0.000	0.000
7	A	44	GLU	-1	-0.991	-0.996	16.065	-0.539	-0.539	0.000	0.000	0.000	0.000
8	A	45	GLY	0	-0.045	-0.010	15.037	0.063	0.063	0.000	0.000	0.000	0.000
9	A	46	ASN	0	-0.079	-0.043	13.720	0.100	0.100	0.000	0.000	0.000	0.000
10	A	47	PRO	0	0.004	0.016	9.122	-0.146	-0.146	0.000	0.000	0.000	0.000
11	A	48	PHE	0	-0.026	-0.032	7.748	0.197	0.197	0.000	0.000	0.000	0.000
12	A	49	TRP	0	0.025	0.011	3.055	-1.454	-1.027	0.019	-0.170	-0.276	0.000
13	A	50	GLU	-1	-0.804	-0.894	4.876	-0.958	-0.958	0.000	0.000	0.000	0.000
14	A	51	ILE	0	-0.038	-0.029	6.202	0.005	0.005	0.000	0.000	0.000	0.000
15	A	52	SER	0	-0.028	-0.027	8.854	0.270	0.270	0.000	0.000	0.000	0.000
16	A	53	ASP	-1	-0.861	-0.921	10.058	-0.566	-0.566	0.000	0.000	0.000	0.000
17	A	54	LYS	1	0.959	0.976	12.033	0.310	0.310	0.000	0.000	0.000	0.000
18	A	55	ARG	1	0.818	0.911	12.334	0.459	0.459	0.000	0.000	0.000	0.000
19	A	56	ARG	1	0.904	0.960	9.445	1.239	1.239	0.000	0.000	0.000	0.000
20	A	57	VAL	0	0.009	-0.005	9.137	0.322	0.322	0.000	0.000	0.000	0.000
21	A	58	GLY	0	0.064	0.032	9.194	-0.431	-0.431	0.000	0.000	0.000	0.000
22	A	59	ILE	0	-0.054	-0.018	11.485	0.186	0.186	0.000	0.000	0.000	0.000
23	A	60	SER	0	0.063	0.049	13.972	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	61	GLN	0	-0.033	-0.038	17.158	0.068	0.068	0.000	0.000	0.000	0.000
25	A	62	PHE	0	0.035	0.004	20.187	0.021	0.021	0.000	0.000	0.000	0.000
26	A	63	LYS	1	0.870	0.928	23.774	0.237	0.237	0.000	0.000	0.000	0.000
27	A	64	LYS	1	0.951	0.976	23.894	0.206	0.206	0.000	0.000	0.000	0.000
28	A	65	MET	0	0.019	0.034	23.480	0.014	0.014	0.000	0.000	0.000	0.000
29	A	66	ASP	-1	-0.820	-0.899	17.902	-0.409	-0.409	0.000	0.000	0.000	0.000
30	A	67	PHE	0	-0.065	-0.042	18.440	0.047	0.047	0.000	0.000	0.000	0.000
31	A	68	ILE	0	0.011	0.013	13.286	-0.075	-0.075	0.000	0.000	0.000	0.000
32	A	69	ASN	0	-0.073	-0.042	14.652	0.139	0.139	0.000	0.000	0.000	0.000
33	A	70	ILE	0	0.041	0.032	13.645	-0.133	-0.133	0.000	0.000	0.000	0.000
34	A	71	ARG	1	0.845	0.915	14.197	0.580	0.580	0.000	0.000	0.000	0.000
35	A	72	GLU	-1	-0.788	-0.862	14.638	-0.454	-0.454	0.000	0.000	0.000	0.000
36	A	73	TYR	0	-0.003	-0.015	14.461	0.018	0.018	0.000	0.000	0.000	0.000
37	A	74	TYR	0	-0.077	-0.041	16.787	0.037	0.037	0.000	0.000	0.000	0.000
38	A	75	GLU	-1	-0.850	-0.936	18.374	-0.373	-0.373	0.000	0.000	0.000	0.000
39	A	76	ALA	0	-0.058	-0.036	19.922	0.042	0.042	0.000	0.000	0.000	0.000
40	A	77	GLY	0	0.005	0.003	22.896	-0.011	-0.011	0.000	0.000	0.000	0.000
41	A	78	GLY	0	0.013	0.018	20.594	0.005	0.005	0.000	0.000	0.000	0.000
42	A	79	GLU	-1	-0.807	-0.868	18.953	-0.410	-0.410	0.000	0.000	0.000	0.000
43	A	80	MET	0	-0.003	-0.003	13.547	0.048	0.048	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.811	0.881	17.205	0.329	0.329	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.033	0.035	17.929	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	83	GLY	0	0.054	0.017	18.909	0.061	0.061	0.000	0.000	0.000	0.000
47	A	84	LYS	1	0.942	0.954	21.201	0.249	0.249	0.000	0.000	0.000	0.000
48	A	85	LYS	1	0.854	0.925	20.393	0.311	0.311	0.000	0.000	0.000	0.000
49	A	86	GLY	0	0.080	0.023	18.931	-0.053	-0.053	0.000	0.000	0.000	0.000
50	A	87	ILE	0	-0.060	-0.025	18.569	0.052	0.052	0.000	0.000	0.000	0.000
51	A	88	GLY	0	0.047	0.029	18.260	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	89	LEU	0	-0.033	-0.012	17.162	0.049	0.049	0.000	0.000	0.000	0.000
53	A	90	THR	0	0.068	0.026	19.461	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	91	VAL	0	0.103	0.039	19.049	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	92	ASP	-1	-0.900	-0.947	20.497	-0.181	-0.181	0.000	0.000	0.000	0.000
56	A	93	GLN	0	-0.012	-0.004	21.853	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	94	TYR	0	0.035	0.023	12.812	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	95	THR	0	0.038	0.006	18.625	0.028	0.028	0.000	0.000	0.000	0.000
59	A	96	ALA	0	-0.045	-0.017	20.265	0.029	0.029	0.000	0.000	0.000	0.000
60	A	97	PHE	0	0.027	0.010	15.045	0.019	0.019	0.000	0.000	0.000	0.000
61	A	98	LEU	0	0.011	-0.005	14.732	0.024	0.024	0.000	0.000	0.000	0.000
62	A	99	LYS	1	0.861	0.926	18.640	0.151	0.151	0.000	0.000	0.000	0.000
63	A	100	ALA	0	0.004	0.008	21.810	0.020	0.020	0.000	0.000	0.000	0.000
64	A	101	ILE	0	0.010	0.017	15.407	0.011	0.011	0.000	0.000	0.000	0.000
65	A	102	PRO	0	0.024	0.020	19.720	0.016	0.016	0.000	0.000	0.000	0.000
66	A	103	ALA	0	0.001	0.002	21.776	0.012	0.012	0.000	0.000	0.000	0.000
67	A	104	ILE	0	-0.010	-0.007	19.906	0.002	0.002	0.000	0.000	0.000	0.000
68	A	105	ASN	0	0.033	-0.003	16.999	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	106	ALA	0	-0.024	-0.004	20.872	0.014	0.014	0.000	0.000	0.000	0.000
70	A	107	GLU	-1	-0.805	-0.877	24.472	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	108	LEU	0	-0.033	-0.028	19.151	0.001	0.001	0.000	0.000	0.000	0.000
72	A	109	ARG	1	0.888	0.933	19.414	-0.084	-0.084	0.000	0.000	0.000	0.000
73	A	110	SER	0	-0.047	-0.005	24.066	0.008	0.008	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.761	0.859	25.248	0.046	0.046	0.000	0.000	0.000	0.000
75	A	112	GLY	0	-0.004	0.004	25.731	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	113	HIS	0	-0.077	-0.031	20.111	0.013	0.013	0.000	0.000	0.000	0.000
77	A	114	ASP	-1	-0.894	-0.948	19.284	0.199	0.199	0.000	0.000	0.000	0.000
78	A	115	ILE	0	-0.035	-0.018	16.427	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	116	THR	0	0.050	0.033	14.594	0.007	0.007	0.000	0.000	0.000	0.000
80	A	117	ASP	-1	-0.981	-0.984	16.176	0.183	0.183	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:GLY)