FMO DATABASE

FMODB ID: PKR93

Calculation Name: 2IC6-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2IC6

Chain ID: A

ChEMBL ID:

UniProt ID: Q89462

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	73
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-389369.843811
FMO2-HF: Nuclear repulsion	361711.538866
FMO2-HF: Total energy	-27658.304944
FMO2-MP2: Total energy	-27740.937448

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:1:ACE)

Summations of interaction energy for fragment #1(A:1: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.
-1.04	0.609	0.063	-0.798	-0.916	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.004 / q_NPA : -0.015

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	3	THR	0	0.143	0.071	3.873	0.024	1.304	-0.015	-0.651	-0.615	-0.002
4	A	4	LEU	0	0.037	0.016	5.542	0.288	0.288	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.822	0.910	3.196	-0.778	-0.433	0.079	-0.143	-0.281	0.000
6	A	6	GLU	-1	-0.899	-0.949	5.127	-0.792	-0.768	-0.001	-0.004	-0.020	0.000
7	A	7	VAL	0	0.000	-0.002	7.737	0.114	0.114	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.002	-0.003	8.038	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.798	-0.891	7.913	0.406	0.406	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.036	0.005	10.358	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.001	0.017	12.781	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.024	0.017	12.543	0.003	0.003	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.008	-0.005	14.570	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.101	-0.076	16.514	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.765	-0.876	17.609	0.096	0.096	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.032	-0.013	17.320	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	17	ARG	1	0.911	0.949	18.326	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	LEU	0	0.006	0.027	22.243	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	VAL	0	0.026	0.018	23.366	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.015	-0.007	24.746	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.061	-0.051	26.215	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.875	0.906	27.448	-0.044	-0.044	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.046	-0.005	29.585	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.955	0.969	29.783	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.032	-0.011	32.447	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	26	LYS	1	0.960	0.989	31.748	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.890	-0.939	35.693	0.027	0.027	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.030	-0.027	37.124	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.947	-0.988	37.113	0.025	0.025	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.943	0.985	40.061	-0.023	-0.023	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.012	0.004	41.830	-0.001	-0.001	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.017	-0.011	42.989	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.982	-1.005	42.417	0.022	0.022	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.087	-0.040	46.068	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.887	-0.929	47.676	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.057	-0.003	47.432	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.816	-0.908	48.010	0.006	0.006	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.875	-0.957	47.436	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.025	-0.016	44.791	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.022	0.005	43.658	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.918	0.945	42.591	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.013	0.027	42.081	0.000	0.000	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.034	-0.026	38.598	0.000	0.000	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.006	-0.001	37.781	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.027	-0.014	37.373	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.004	0.003	35.638	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ARG	1	0.903	0.955	32.583	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.983	0.993	32.455	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.029	0.025	32.363	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.014	-0.006	29.317	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.010	-0.013	27.915	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.019	0.015	27.512	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.003	0.006	27.354	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.041	-0.023	22.421	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.793	-0.878	22.963	0.037	0.037	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.034	-0.017	23.837	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.982	1.004	18.265	0.058	0.058	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.034	-0.029	18.006	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	GLY	0	-0.019	-0.005	19.286	0.009	0.009	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.918	-0.967	20.521	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.002	-0.003	14.650	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.838	0.916	15.546	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	63	ARG	1	0.930	0.962	16.602	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.887	-0.934	15.377	-0.099	-0.099	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.049	-0.026	9.581	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.015	-0.011	12.732	0.018	0.018	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.862	-0.928	15.091	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.081	-0.047	10.052	-0.026	-0.026	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.041	-0.031	10.221	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.007	-0.002	11.743	0.003	0.003	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.046	-0.007	13.393	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.072	-0.042	8.397	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	73	NME	0	-0.027	0.007	11.604	0.018	0.018	0.000	0.000	0.000	0.000

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