FMO DATABASE

FMODB ID: XMNLZ

Calculation Name: 3E7U-X-Xray17

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7U

Chain ID: X

ChEMBL ID:

UniProt ID: Q53I06

Base Structure: X-ray

Registration Date: 2018-06-01

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	61
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-198488.297896
FMO2-HF: Nuclear repulsion	179490.324713
FMO2-HF: Total energy	-18997.973183
FMO2-MP2: Total energy	-19046.696494

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(X:1:GLY)

Summations of interaction energy for fragment #1(X:1: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.
-29.897	-23.138	11.524	-9.507	-8.775	-0.015

Interaction energy analysis for fragmet #1(X:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.018

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	X	3	GLY	0	0.085	0.040	3.547	0.629	1.511	0.008	-0.380	-0.510	0.001
4	X	30	CYS	0	-0.081	0.034	2.329	1.693	2.759	0.426	-0.514	-0.979	0.001
5	X	5	ASN	0	-0.002	-0.023	2.048	-10.859	-9.677	5.302	-3.513	-2.971	-0.044
6	X	6	GLY	0	0.033	0.009	4.765	0.970	1.029	-0.001	-0.008	-0.050	0.000
7	X	7	PRO	0	-0.039	-0.015	7.253	-0.033	-0.033	0.000	0.000	0.000	0.000
8	X	8	TRP	0	-0.066	-0.044	10.286	0.126	0.126	0.000	0.000	0.000	0.000
9	X	9	ASP	-1	-0.855	-0.901	8.050	-1.617	-1.617	0.000	0.000	0.000	0.000
10	X	10	GLU	-1	-0.875	-0.940	6.824	-1.611	-1.611	0.000	0.000	0.000	0.000
11	X	11	ASP	-1	-0.790	-0.909	7.101	-0.773	-0.773	0.000	0.000	0.000	0.000
12	X	12	ASP	-1	-0.805	-0.923	8.135	-0.901	-0.901	0.000	0.000	0.000	0.000
13	X	13	MET	0	-0.034	-0.013	9.605	0.158	0.158	0.000	0.000	0.000	0.000
14	X	14	GLN	0	-0.055	-0.012	6.662	-0.021	-0.021	0.000	0.000	0.000	0.000
15	X	37	CYS	0	0.048	0.043	3.905	-2.704	-2.108	0.005	-0.336	-0.265	0.002
16	X	16	HIS	0	0.025	0.014	7.994	0.418	0.418	0.000	0.000	0.000	0.000
17	X	17	ASN	0	-0.001	-0.012	11.610	0.215	0.215	0.000	0.000	0.000	0.000
18	X	18	HIS	0	0.012	0.005	7.703	-0.131	-0.131	0.000	0.000	0.000	0.000
19	X	39	CYS	0	0.015	0.025	8.977	-0.085	-0.085	0.000	0.000	0.000	0.000
20	X	20	LYS	1	0.841	0.912	11.555	0.091	0.091	0.000	0.000	0.000	0.000
21	X	21	SER	0	-0.055	-0.021	12.400	0.023	0.023	0.000	0.000	0.000	0.000
22	X	22	ILE	0	-0.026	0.006	10.431	0.030	0.030	0.000	0.000	0.000	0.000
23	X	23	LYS	1	0.988	0.972	14.942	-0.165	-0.165	0.000	0.000	0.000	0.000
24	X	24	GLY	0	-0.018	-0.007	17.924	0.034	0.034	0.000	0.000	0.000	0.000
25	X	25	TYR	0	0.004	0.032	12.676	0.014	0.014	0.000	0.000	0.000	0.000
26	X	26	LYS	1	0.941	0.962	16.814	-0.076	-0.076	0.000	0.000	0.000	0.000
27	X	27	GLY	0	-0.019	-0.012	14.745	-0.064	-0.064	0.000	0.000	0.000	0.000
28	X	28	GLY	0	0.048	0.010	10.808	0.126	0.126	0.000	0.000	0.000	0.000
29	X	29	TYR	0	-0.042	-0.032	9.736	-0.086	-0.086	0.000	0.000	0.000	0.000
30	X	31	ALA	0	0.019	0.002	6.862	0.054	0.054	0.000	0.000	0.000	0.000
31	X	32	LYS	1	0.886	0.917	7.263	-0.531	-0.531	0.000	0.000	0.000	0.000
32	X	33	GLY	0	0.056	0.029	8.523	-0.053	-0.053	0.000	0.000	0.000	0.000
33	X	34	GLY	0	0.137	0.068	7.197	-0.048	-0.048	0.000	0.000	0.000	0.000
34	X	35	PHE	0	-0.060	-0.003	4.120	-1.001	-0.945	-0.001	-0.014	-0.041	0.000
35	X	36	VAL	0	-0.035	-0.011	3.061	-0.339	0.863	0.295	-0.640	-0.857	-0.004
36	X	38	LYS	1	0.842	0.921	5.336	0.028	0.084	-0.001	-0.003	-0.051	0.000
37	X	40	TYR	-1	-0.766	-0.872	11.652	0.249	0.249	0.000	0.000	0.000	0.000
38	X	42	HOH	0	0.021	0.016	9.174	-0.135	-0.135	0.000	0.000	0.000	0.000
39	X	45	HOH	0	0.032	0.026	17.077	0.007	0.007	0.000	0.000	0.000	0.000
40	X	46	HOH	0	0.005	0.003	2.154	-12.512	-12.506	4.705	-2.739	-1.971	0.041
41	X	47	HOH	0	-0.027	-0.020	10.345	0.041	0.041	0.000	0.000	0.000	0.000
42	X	48	HOH	0	-0.043	-0.024	10.923	0.044	0.044	0.000	0.000	0.000	0.000
43	X	49	HOH	0	0.031	0.029	15.925	0.006	0.006	0.000	0.000	0.000	0.000
44	X	51	HOH	0	0.035	0.025	12.028	0.036	0.036	0.000	0.000	0.000	0.000
45	X	52	HOH	0	-0.034	-0.023	9.380	0.043	0.043	0.000	0.000	0.000	0.000
46	X	53	HOH	0	-0.009	-0.020	11.814	0.022	0.022	0.000	0.000	0.000	0.000
47	X	54	HOH	0	0.008	0.011	11.313	-0.057	-0.057	0.000	0.000	0.000	0.000
48	X	55	HOH	0	-0.046	-0.032	17.538	0.000	0.000	0.000	0.000	0.000	0.000
49	X	57	HOH	0	0.000	-0.004	11.675	0.063	0.063	0.000	0.000	0.000	0.000
50	X	60	HOH	0	-0.031	-0.017	13.042	0.021	0.021	0.000	0.000	0.000	0.000
51	X	62	HOH	0	-0.025	-0.018	2.489	-1.151	0.503	0.786	-1.360	-1.080	-0.012
52	X	63	HOH	0	-0.027	-0.017	11.111	0.046	0.046	0.000	0.000	0.000	0.000
53	X	66	HOH	0	-0.050	-0.046	6.897	-0.103	-0.103	0.000	0.000	0.000	0.000
54	X	70	HOH	0	-0.025	-0.012	16.674	0.015	0.015	0.000	0.000	0.000	0.000
55	X	73	HOH	0	0.024	0.020	7.769	-0.137	-0.137	0.000	0.000	0.000	0.000
56	X	74	HOH	0	-0.075	-0.054	17.600	-0.005	-0.005	0.000	0.000	0.000	0.000
57	X	76	HOH	0	-0.038	-0.016	11.697	0.047	0.047	0.000	0.000	0.000	0.000
58	X	77	HOH	0	-0.070	-0.056	18.673	-0.016	-0.016	0.000	0.000	0.000	0.000
59	X	79	HOH	0	-0.034	-0.025	13.596	-0.001	-0.001	0.000	0.000	0.000	0.000
60	X	81	HOH	0	0.001	0.001	11.436	0.029	0.029	0.000	0.000	0.000	0.000
61	X	83	HOH	0	0.020	0.017	13.780	0.040	0.040	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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