FMO DATABASE

FMODB ID: PZV1N

Calculation Name: 2G7O-A-Xray19

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: 2018-06-04

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	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	110
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-395687.374212
FMO2-HF: Nuclear repulsion	364846.561488
FMO2-HF: Total energy	-30840.812724
FMO2-MP2: Total energy	-30928.294673

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:59:ACE)

Summations of interaction energy for fragment #1(A:59: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.
1.117	2.054	-0.011	-0.423	-0.504	-0.001

Interaction energy analysis for fragmet #1(A:59:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.006

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	61	PHE	0	-0.009	0.011	3.853	0.855	1.792	-0.011	-0.423	-0.504	-0.001
4	A	62	ASN	0	0.063	0.030	6.354	0.042	0.042	0.000	0.000	0.000	0.000
5	A	63	GLN	0	0.070	0.047	9.725	0.114	0.114	0.000	0.000	0.000	0.000
6	A	64	THR	0	0.015	0.006	12.193	0.076	0.076	0.000	0.000	0.000	0.000
7	A	65	GLU	-1	-0.850	-0.929	12.798	-0.161	-0.161	0.000	0.000	0.000	0.000
8	A	66	PHE	0	0.021	0.028	12.355	0.054	0.054	0.000	0.000	0.000	0.000
9	A	67	ASN	0	0.045	0.003	14.370	0.048	0.048	0.000	0.000	0.000	0.000
10	A	68	LYS	1	0.877	0.949	17.390	0.194	0.194	0.000	0.000	0.000	0.000
11	A	69	LEU	0	0.065	0.043	16.515	0.020	0.020	0.000	0.000	0.000	0.000
12	A	70	LEU	0	0.002	0.000	18.364	0.019	0.019	0.000	0.000	0.000	0.000
13	A	71	LEU	0	0.021	0.000	20.010	0.014	0.014	0.000	0.000	0.000	0.000
14	A	72	GLU	-1	-0.919	-0.938	22.349	-0.046	-0.046	0.000	0.000	0.000	0.000
15	A	73	CYS	0	-0.022	-0.009	21.637	0.013	0.013	0.000	0.000	0.000	0.000
16	A	74	VAL	0	0.018	0.012	23.581	0.008	0.008	0.000	0.000	0.000	0.000
17	A	75	VAL	0	0.036	0.020	26.058	0.006	0.006	0.000	0.000	0.000	0.000
18	A	76	LYS	1	0.956	0.984	27.553	0.030	0.030	0.000	0.000	0.000	0.000
19	A	77	THR	0	0.012	0.009	27.286	0.007	0.007	0.000	0.000	0.000	0.000
20	A	78	GLN	0	0.055	0.036	29.845	0.005	0.005	0.000	0.000	0.000	0.000
21	A	79	SER	0	-0.030	-0.017	32.053	0.004	0.004	0.000	0.000	0.000	0.000
22	A	80	SER	0	0.004	-0.013	32.279	0.003	0.003	0.000	0.000	0.000	0.000
23	A	81	VAL	0	0.049	0.017	32.916	0.002	0.002	0.000	0.000	0.000	0.000
24	A	82	ALA	0	-0.040	-0.001	35.475	0.001	0.001	0.000	0.000	0.000	0.000
25	A	83	LYS	1	0.900	0.944	36.743	0.022	0.022	0.000	0.000	0.000	0.000
26	A	84	ILE	0	0.018	0.013	35.705	0.001	0.001	0.000	0.000	0.000	0.000
27	A	85	LEU	0	0.007	0.012	39.447	0.001	0.001	0.000	0.000	0.000	0.000
28	A	86	GLY	0	0.035	0.018	41.196	0.001	0.001	0.000	0.000	0.000	0.000
29	A	87	ILE	0	-0.029	-0.017	41.645	0.001	0.001	0.000	0.000	0.000	0.000
30	A	88	GLU	-1	-0.849	-0.927	41.715	0.002	0.002	0.000	0.000	0.000	0.000
31	A	89	SER	0	-0.061	-0.014	44.777	0.001	0.001	0.000	0.000	0.000	0.000
32	A	90	LEU	0	-0.007	0.015	47.171	0.000	0.000	0.000	0.000	0.000	0.000
33	A	91	SER	0	-0.006	-0.006	47.565	0.001	0.001	0.000	0.000	0.000	0.000
34	A	92	PRO	0	0.035	0.010	49.587	0.000	0.000	0.000	0.000	0.000	0.000
35	A	93	HIS	0	-0.014	0.018	46.991	0.000	0.000	0.000	0.000	0.000	0.000
36	A	94	VAL	0	-0.007	0.000	48.206	0.000	0.000	0.000	0.000	0.000	0.000
37	A	95	SER	0	0.023	0.032	51.393	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	96	GLY	0	0.022	0.010	54.354	0.001	0.001	0.000	0.000	0.000	0.000
39	A	97	ASN	0	-0.014	0.013	51.109	0.000	0.000	0.000	0.000	0.000	0.000
40	A	98	SER	0	0.098	0.039	51.904	0.000	0.000	0.000	0.000	0.000	0.000
41	A	99	LYS	1	0.956	0.996	45.442	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	100	PHE	0	0.001	-0.036	44.576	0.000	0.000	0.000	0.000	0.000	0.000
43	A	101	GLU	-1	-0.846	-0.907	48.250	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	102	TYR	0	-0.033	-0.054	42.807	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	103	ALA	0	0.030	0.011	46.758	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	104	ASN	0	0.007	0.001	47.920	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	105	MET	0	-0.024	0.009	43.721	0.000	0.000	0.000	0.000	0.000	0.000
48	A	106	VAL	0	-0.032	-0.009	43.028	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	107	GLU	-1	-0.754	-0.849	43.282	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	108	ASP	-1	-0.841	-0.892	43.609	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	109	ILE	0	-0.043	-0.026	38.061	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	110	ARG	1	0.840	0.920	39.401	0.019	0.019	0.000	0.000	0.000	0.000
53	A	111	GLU	-1	-0.873	-0.905	40.532	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	112	LYS	1	0.970	0.990	35.937	0.012	0.012	0.000	0.000	0.000	0.000
55	A	113	VAL	0	-0.025	-0.018	34.802	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	114	SER	0	-0.017	-0.020	36.245	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	115	SER	0	0.002	0.020	38.287	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	116	GLU	-1	-0.817	-0.906	33.156	-0.024	-0.024	0.000	0.000	0.000	0.000
59	A	117	MET	0	-0.075	-0.044	31.687	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	118	GLU	-1	-0.820	-0.895	34.588	-0.038	-0.038	0.000	0.000	0.000	0.000
61	A	119	ARG	1	0.868	0.935	32.052	0.026	0.026	0.000	0.000	0.000	0.000
62	A	120	PHE	0	-0.075	-0.041	29.054	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	121	PHE	0	-0.054	-0.026	27.702	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	122	PRO	0	0.075	0.073	33.497	0.001	0.001	0.000	0.000	0.000	0.000
65	A	123	LYS	1	0.874	0.932	37.129	0.038	0.038	0.000	0.000	0.000	0.000
66	A	124	ASN	0	-0.041	-0.013	39.582	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	125	ASP	-1	-0.949	-0.966	36.690	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	126	ASP	-1	-0.903	-0.953	37.909	-0.042	-0.042	0.000	0.000	0.000	0.000
69	A	127	GLU	-2	-1.865	-1.896	39.603	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	1	HOH	0	-0.025	-0.021	28.717	0.001	0.001	0.000	0.000	0.000	0.000
71	A	2	HOH	0	-0.032	-0.024	31.795	0.000	0.000	0.000	0.000	0.000	0.000
72	A	3	HOH	0	-0.001	0.006	40.522	0.000	0.000	0.000	0.000	0.000	0.000
73	A	4	HOH	0	-0.015	-0.011	43.863	0.001	0.001	0.000	0.000	0.000	0.000
74	A	5	HOH	0	-0.056	-0.041	16.389	0.013	0.013	0.000	0.000	0.000	0.000
75	A	6	HOH	0	-0.027	-0.017	41.019	0.000	0.000	0.000	0.000	0.000	0.000
76	A	7	HOH	0	-0.052	-0.028	47.622	0.000	0.000	0.000	0.000	0.000	0.000
77	A	8	HOH	0	-0.006	0.003	50.658	0.000	0.000	0.000	0.000	0.000	0.000
78	A	9	HOH	0	-0.034	-0.030	51.388	0.000	0.000	0.000	0.000	0.000	0.000
79	A	10	HOH	0	-0.025	-0.004	33.063	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	11	HOH	0	-0.023	-0.022	49.666	0.000	0.000	0.000	0.000	0.000	0.000
81	A	12	HOH	0	0.022	0.015	17.418	0.005	0.005	0.000	0.000	0.000	0.000
82	A	13	HOH	0	-0.006	0.004	54.655	0.000	0.000	0.000	0.000	0.000	0.000
83	A	14	HOH	0	-0.094	-0.062	44.350	0.001	0.001	0.000	0.000	0.000	0.000
84	A	15	HOH	0	-0.015	-0.017	12.250	0.021	0.021	0.000	0.000	0.000	0.000
85	A	16	HOH	0	-0.026	-0.026	11.299	-0.046	-0.046	0.000	0.000	0.000	0.000
86	A	18	HOH	0	-0.063	-0.042	37.229	0.001	0.001	0.000	0.000	0.000	0.000
87	A	19	HOH	0	-0.048	-0.044	21.118	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	20	HOH	0	-0.003	-0.008	49.051	0.000	0.000	0.000	0.000	0.000	0.000
89	A	22	HOH	0	-0.038	-0.026	44.580	0.000	0.000	0.000	0.000	0.000	0.000
90	A	23	HOH	0	-0.064	-0.048	47.612	0.000	0.000	0.000	0.000	0.000	0.000
91	A	25	HOH	0	-0.039	-0.033	40.740	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	26	HOH	0	0.006	0.004	52.363	0.000	0.000	0.000	0.000	0.000	0.000
93	A	27	HOH	0	0.001	0.009	36.949	0.000	0.000	0.000	0.000	0.000	0.000
94	A	29	HOH	0	0.005	0.006	14.596	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	30	HOH	0	-0.040	-0.036	51.160	0.000	0.000	0.000	0.000	0.000	0.000
96	A	31	HOH	0	-0.032	-0.027	31.284	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	33	HOH	0	-0.026	-0.019	38.481	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	36	HOH	0	-0.047	-0.037	51.535	0.000	0.000	0.000	0.000	0.000	0.000
99	A	39	HOH	0	-0.035	-0.022	57.411	0.000	0.000	0.000	0.000	0.000	0.000
100	A	40	HOH	0	-0.011	-0.011	38.797	0.001	0.001	0.000	0.000	0.000	0.000
101	A	41	HOH	0	-0.021	-0.017	46.094	0.000	0.000	0.000	0.000	0.000	0.000
102	A	42	HOH	0	-0.035	-0.022	36.395	0.000	0.000	0.000	0.000	0.000	0.000
103	A	45	HOH	0	0.036	0.022	35.842	0.000	0.000	0.000	0.000	0.000	0.000
104	A	46	HOH	0	-0.023	-0.028	37.724	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	47	HOH	0	-0.042	-0.034	34.868	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	48	HOH	0	-0.043	-0.042	46.518	0.000	0.000	0.000	0.000	0.000	0.000
107	A	50	HOH	0	-0.057	-0.027	43.940	0.001	0.001	0.000	0.000	0.000	0.000
108	A	51	HOH	0	-0.072	-0.063	42.578	0.000	0.000	0.000	0.000	0.000	0.000
109	A	53	HOH	0	-0.021	-0.021	55.563	0.000	0.000	0.000	0.000	0.000	0.000
110	A	54	HOH	0	-0.007	-0.016	46.861	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:59:ACE)