FMO DATABASE

FMODB ID: XMM3Z

Calculation Name: 2GZV-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9NRD5

Base Structure: X-ray

Registration Date: 2018-02-14

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	94
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-598186.545702
FMO2-HF: Nuclear repulsion	562884.578077
FMO2-HF: Total energy	-35301.967625
FMO2-MP2: Total energy	-35403.599254

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:16:ACE)

Summations of interaction energy for fragment #1(A:16: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.
0.764	1.756	-0.014	-0.459	-0.518	0

Interaction energy analysis for fragmet #1(A:16:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.007

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].
3	A	18	MET	0	-0.018	0.027	3.825	0.798	1.790	-0.014	-0.459	-0.518
4	A	19	VAL	0	0.032	0.017	7.151	-0.171	-0.171	0.000	0.000	0.000
5	A	20	PRO	0	-0.010	0.008	9.410	0.023	0.023	0.000	0.000	0.000
6	A	21	GLY	0	0.014	-0.001	12.428	0.061	0.061	0.000	0.000	0.000
7	A	22	LYS	1	0.907	0.954	15.684	0.158	0.158	0.000	0.000	0.000
8	A	23	VAL	0	0.030	0.029	17.761	0.005	0.005	0.000	0.000	0.000
9	A	24	THR	0	-0.026	-0.026	19.687	0.001	0.001	0.000	0.000	0.000
10	A	25	LEU	0	-0.008	0.003	20.245	0.004	0.004	0.000	0.000	0.000
11	A	26	GLN	0	0.014	-0.015	24.041	0.008	0.008	0.000	0.000	0.000
12	A	27	LYS	1	0.761	0.880	27.373	0.100	0.100	0.000	0.000	0.000
13	A	28	ASP	-1	-0.771	-0.899	28.756	-0.093	-0.093	0.000	0.000	0.000
14	A	29	ALA	0	-0.007	-0.011	30.542	0.002	0.002	0.000	0.000	0.000
15	A	30	GLN	0	-0.061	-0.023	31.481	0.010	0.010	0.000	0.000	0.000
16	A	31	ASN	0	-0.078	-0.047	32.533	-0.004	-0.004	0.000	0.000	0.000
17	A	32	LEU	0	-0.030	-0.009	28.243	-0.006	-0.006	0.000	0.000	0.000
18	A	33	ILE	0	0.056	0.016	23.046	0.003	0.003	0.000	0.000	0.000
19	A	34	GLY	0	0.054	0.027	24.039	-0.006	-0.006	0.000	0.000	0.000
20	A	35	ILE	0	-0.003	0.009	20.100	-0.015	-0.015	0.000	0.000	0.000
21	A	36	SER	0	0.000	0.009	22.490	0.014	0.014	0.000	0.000	0.000
22	A	37	ILE	0	0.029	0.016	22.180	-0.020	-0.020	0.000	0.000	0.000
23	A	38	GLY	0	-0.007	-0.021	22.726	0.020	0.020	0.000	0.000	0.000
24	A	39	GLY	0	0.032	0.019	23.355	-0.010	-0.010	0.000	0.000	0.000
25	A	40	GLY	0	-0.005	-0.007	23.992	0.015	0.015	0.000	0.000	0.000
26	A	41	ALA	0	-0.039	-0.003	25.774	0.011	0.011	0.000	0.000	0.000
27	A	42	GLN	0	0.044	0.024	27.420	-0.001	-0.001	0.000	0.000	0.000
28	A	43	TYR	0	0.007	-0.012	27.890	-0.002	-0.002	0.000	0.000	0.000
29	A	44	CYS	0	0.013	0.022	21.707	-0.013	-0.013	0.000	0.000	0.000
30	A	45	PRO	0	-0.019	-0.023	24.858	-0.002	-0.002	0.000	0.000	0.000
31	A	46	CYS	0	-0.068	-0.025	20.636	0.009	0.009	0.000	0.000	0.000
32	A	47	LEU	0	0.006	0.004	21.944	0.009	0.009	0.000	0.000	0.000
33	A	48	TYR	0	0.043	0.010	16.449	-0.013	-0.013	0.000	0.000	0.000
34	A	49	ILE	0	0.007	0.011	16.701	0.044	0.044	0.000	0.000	0.000
35	A	50	VAL	0	-0.065	-0.020	18.102	-0.026	-0.026	0.000	0.000	0.000
36	A	51	GLN	0	0.010	-0.001	19.668	-0.004	-0.004	0.000	0.000	0.000
37	A	52	VAL	0	0.014	0.011	17.020	0.004	0.004	0.000	0.000	0.000
38	A	53	PHE	0	-0.043	-0.027	20.113	0.007	0.007	0.000	0.000	0.000
39	A	54	ASP	-1	-0.832	-0.904	22.011	-0.147	-0.147	0.000	0.000	0.000
40	A	55	ASN	0	-0.086	-0.052	23.527	0.008	0.008	0.000	0.000	0.000
41	A	56	THR	0	0.018	0.002	23.281	0.003	0.003	0.000	0.000	0.000
42	A	57	PRO	0	0.019	0.004	23.139	-0.008	-0.008	0.000	0.000	0.000
43	A	58	ALA	0	-0.008	-0.009	19.778	-0.008	-0.008	0.000	0.000	0.000
44	A	59	ALA	0	-0.015	-0.001	18.650	-0.025	-0.025	0.000	0.000	0.000
45	A	60	LEU	0	-0.082	-0.041	18.762	-0.004	-0.004	0.000	0.000	0.000
46	A	61	ASP	-1	-0.844	-0.900	17.503	-0.233	-0.233	0.000	0.000	0.000
47	A	62	GLY	0	0.003	0.018	15.290	-0.003	-0.003	0.000	0.000	0.000
48	A	63	THR	0	-0.076	-0.054	13.130	-0.077	-0.077	0.000	0.000	0.000
49	A	64	VAL	0	-0.013	-0.019	12.652	-0.108	-0.108	0.000	0.000	0.000
50	A	65	ALA	0	0.015	0.004	12.077	0.021	0.021	0.000	0.000	0.000
51	A	66	ALA	0	-0.008	-0.006	14.113	0.011	0.011	0.000	0.000	0.000
52	A	67	GLY	0	-0.004	-0.005	13.620	-0.068	-0.068	0.000	0.000	0.000
53	A	68	ASP	-1	-0.781	-0.869	11.977	-0.728	-0.728	0.000	0.000	0.000
54	A	69	GLU	-1	-0.925	-0.965	14.333	-0.215	-0.215	0.000	0.000	0.000
55	A	70	ILE	0	-0.012	-0.009	16.831	-0.012	-0.012	0.000	0.000	0.000
56	A	71	THR	0	-0.007	-0.020	18.176	0.024	0.024	0.000	0.000	0.000
57	A	72	GLY	0	-0.010	-0.023	20.854	0.024	0.024	0.000	0.000	0.000
58	A	73	VAL	0	-0.005	0.001	22.819	-0.015	-0.015	0.000	0.000	0.000
59	A	74	ASN	0	0.024	0.005	25.442	0.005	0.005	0.000	0.000	0.000
60	A	75	GLY	0	-0.005	-0.006	25.429	0.010	0.010	0.000	0.000	0.000
61	A	76	ARG	1	0.914	0.970	26.524	0.092	0.092	0.000	0.000	0.000
62	A	77	SER	0	0.033	0.014	25.195	-0.013	-0.013	0.000	0.000	0.000
63	A	78	ILE	0	0.023	0.013	23.174	0.013	0.013	0.000	0.000	0.000
64	A	79	LYS	1	0.951	0.972	23.440	0.152	0.152	0.000	0.000	0.000
65	A	80	GLY	0	0.003	-0.008	27.147	0.008	0.008	0.000	0.000	0.000
66	A	81	LYS	1	0.827	0.942	28.889	0.099	0.099	0.000	0.000	0.000
67	A	82	THR	0	0.038	0.004	28.962	-0.008	-0.008	0.000	0.000	0.000
68	A	83	LYS	1	0.981	0.968	26.657	0.131	0.131	0.000	0.000	0.000
69	A	84	VAL	0	-0.002	-0.001	28.613	-0.003	-0.003	0.000	0.000	0.000
70	A	85	GLU	-1	-0.838	-0.917	31.611	-0.088	-0.088	0.000	0.000	0.000
71	A	86	VAL	0	0.020	0.009	25.499	0.002	0.002	0.000	0.000	0.000
72	A	87	ALA	0	0.023	0.020	28.451	-0.002	-0.002	0.000	0.000	0.000
73	A	88	LYS	1	0.922	0.964	29.332	0.084	0.084	0.000	0.000	0.000
74	A	89	MET	0	-0.006	0.001	29.694	0.002	0.002	0.000	0.000	0.000
75	A	90	ILE	0	0.038	0.014	25.038	0.003	0.003	0.000	0.000	0.000
76	A	91	GLN	0	-0.035	-0.019	29.132	0.005	0.005	0.000	0.000	0.000
77	A	92	GLU	-1	-0.983	-0.991	31.725	-0.073	-0.073	0.000	0.000	0.000
78	A	93	VAL	0	0.016	0.031	30.201	0.004	0.004	0.000	0.000	0.000
79	A	94	LYS	1	0.969	0.977	32.514	0.058	0.058	0.000	0.000	0.000
80	A	95	GLY	0	0.008	0.014	32.692	0.000	0.000	0.000	0.000	0.000
81	A	96	GLU	-1	-0.861	-0.921	27.665	-0.095	-0.095	0.000	0.000	0.000
82	A	97	VAL	0	-0.033	-0.015	25.510	0.003	0.003	0.000	0.000	0.000
83	A	98	THR	0	0.009	0.025	22.519	-0.009	-0.009	0.000	0.000	0.000
84	A	99	ILE	0	0.003	0.008	19.437	0.007	0.007	0.000	0.000	0.000
85	A	100	HIS	0	-0.007	-0.001	19.086	-0.001	-0.001	0.000	0.000	0.000
86	A	101	TYR	0	0.044	0.015	12.461	0.033	0.033	0.000	0.000	0.000
87	A	102	ASN	0	-0.002	-0.017	12.640	-0.054	-0.054	0.000	0.000	0.000
88	A	103	LYS	1	0.788	0.880	8.317	0.873	0.873	0.000	0.000	0.000
89	A	104	LEU	0	-0.003	0.005	9.555	-0.039	-0.039	0.000	0.000	0.000
90	A	105	GLN	0	-0.005	-0.002	7.162	-0.102	-0.102	0.000	0.000	0.000
91	A	106	TYR	0	-0.003	0.003	6.896	0.299	0.299	0.000	0.000	0.000
92	A	107	TYR	0	0.005	-0.010	8.971	-0.048	-0.048	0.000	0.000	0.000
93	A	108	LYS	1	0.924	0.963	11.213	0.132	0.132	0.000	0.000	0.000
94	A	109	VAL	-1	-0.917	-0.947	12.846	-0.076	-0.076	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:ACE)