FMO DATABASE

FMODB ID: PZ2KN

Calculation Name: 2GOM-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GOM

Chain ID: A

ChEMBL ID:

UniProt ID: P68799

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

Apendix: None

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	61
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-365720.081957
FMO2-HF: Nuclear repulsion	341031.576264
FMO2-HF: Total energy	-24688.505693
FMO2-MP2: Total energy	-24762.110351

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:105:ILE)

Summations of interaction energy for fragment #1(A:105:ILE)

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.
101.776	110.283	7.955	-6.343	-10.12	-0.058

Interaction energy analysis for fragmet #1(A:105:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.913 / q_NPA : 0.956

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	107	LYS	1	0.884	0.948	2.045	57.393	59.474	2.467	-1.035	-3.513	0.001
4	A	108	GLU	-1	-0.885	-0.948	2.028	-92.845	-87.133	5.487	-5.096	-6.103	-0.059
5	A	109	GLN	0	0.057	0.017	3.722	7.024	7.738	0.001	-0.212	-0.504	0.000
6	A	110	LYS	1	0.962	0.974	5.679	36.365	36.365	0.000	0.000	0.000	0.000
7	A	111	LEU	0	-0.002	0.015	7.221	4.245	4.245	0.000	0.000	0.000	0.000
8	A	112	ILE	0	0.043	0.029	7.218	3.621	3.621	0.000	0.000	0.000	0.000
9	A	113	GLN	0	-0.051	-0.022	9.656	0.839	0.839	0.000	0.000	0.000	0.000
10	A	114	ALA	0	0.023	0.012	11.608	2.281	2.281	0.000	0.000	0.000	0.000
11	A	115	GLN	0	0.008	-0.006	11.351	0.532	0.532	0.000	0.000	0.000	0.000
12	A	116	ASN	0	0.019	0.006	12.598	2.300	2.300	0.000	0.000	0.000	0.000
13	A	117	LEU	0	-0.008	-0.008	15.378	1.258	1.258	0.000	0.000	0.000	0.000
14	A	118	VAL	0	0.025	0.014	17.251	1.042	1.042	0.000	0.000	0.000	0.000
15	A	119	ARG	1	0.926	0.970	16.000	18.412	18.412	0.000	0.000	0.000	0.000
16	A	120	GLU	-1	-0.968	-0.988	19.125	-15.201	-15.201	0.000	0.000	0.000	0.000
17	A	121	PHE	0	-0.014	-0.008	21.632	0.744	0.744	0.000	0.000	0.000	0.000
18	A	122	GLU	-1	-0.727	-0.843	22.754	-13.238	-13.238	0.000	0.000	0.000	0.000
19	A	123	LYS	1	0.922	0.974	24.569	12.649	12.649	0.000	0.000	0.000	0.000
20	A	124	THR	0	-0.029	-0.023	25.467	0.501	0.501	0.000	0.000	0.000	0.000
21	A	125	HIS	1	0.883	0.961	27.196	11.239	11.239	0.000	0.000	0.000	0.000
22	A	126	THR	0	0.088	0.052	27.029	0.138	0.138	0.000	0.000	0.000	0.000
23	A	127	VAL	0	0.058	0.024	27.419	-0.445	-0.445	0.000	0.000	0.000	0.000
24	A	128	SER	0	-0.034	-0.014	25.412	-0.598	-0.598	0.000	0.000	0.000	0.000
25	A	129	ALA	0	0.018	0.001	23.115	-0.626	-0.626	0.000	0.000	0.000	0.000
26	A	130	HIS	0	0.046	0.033	22.499	-0.564	-0.564	0.000	0.000	0.000	0.000
27	A	131	ARG	1	0.963	0.978	22.775	10.648	10.648	0.000	0.000	0.000	0.000
28	A	132	LYS	1	0.924	0.965	19.332	14.491	14.491	0.000	0.000	0.000	0.000
29	A	133	ALA	0	0.034	0.023	18.325	-1.139	-1.139	0.000	0.000	0.000	0.000
30	A	134	GLN	0	0.038	0.014	18.086	-0.329	-0.329	0.000	0.000	0.000	0.000
31	A	135	LYS	1	0.954	0.974	16.214	16.093	16.093	0.000	0.000	0.000	0.000
32	A	136	ALA	0	-0.024	-0.014	14.107	-0.950	-0.950	0.000	0.000	0.000	0.000
33	A	137	VAL	0	0.056	0.015	13.571	-1.834	-1.834	0.000	0.000	0.000	0.000
34	A	138	ASN	0	-0.008	-0.005	14.551	-0.825	-0.825	0.000	0.000	0.000	0.000
35	A	139	LEU	0	-0.073	-0.025	11.251	-0.503	-0.503	0.000	0.000	0.000	0.000
36	A	140	VAL	0	-0.060	-0.011	9.927	-2.670	-2.670	0.000	0.000	0.000	0.000
37	A	141	SER	0	-0.020	-0.021	7.910	3.068	3.068	0.000	0.000	0.000	0.000
38	A	142	PHE	0	0.078	0.021	9.811	0.228	0.228	0.000	0.000	0.000	0.000
39	A	143	GLU	-1	-0.792	-0.888	6.948	-35.746	-35.746	0.000	0.000	0.000	0.000
40	A	144	TYR	0	-0.023	-0.023	5.721	-2.528	-2.528	0.000	0.000	0.000	0.000
41	A	145	LYS	1	0.986	0.999	11.803	16.617	16.617	0.000	0.000	0.000	0.000
42	A	146	VAL	0	0.113	0.042	15.267	0.554	0.554	0.000	0.000	0.000	0.000
43	A	147	LYS	1	0.957	0.978	11.403	23.471	23.471	0.000	0.000	0.000	0.000
44	A	148	LYS	1	0.854	0.926	12.984	20.726	20.726	0.000	0.000	0.000	0.000
45	A	149	MET	0	-0.004	0.010	16.051	0.461	0.461	0.000	0.000	0.000	0.000
46	A	150	VAL	0	0.056	0.037	18.138	0.533	0.533	0.000	0.000	0.000	0.000
47	A	151	LEU	0	-0.067	-0.046	14.036	0.341	0.341	0.000	0.000	0.000	0.000
48	A	152	GLN	0	-0.028	-0.013	18.612	-0.268	-0.268	0.000	0.000	0.000	0.000
49	A	153	GLU	-1	-0.878	-0.923	20.995	-11.620	-11.620	0.000	0.000	0.000	0.000
50	A	154	ARG	1	0.772	0.843	18.070	15.866	15.866	0.000	0.000	0.000	0.000
51	A	155	ILE	0	-0.057	-0.026	19.680	0.390	0.390	0.000	0.000	0.000	0.000
52	A	156	ASP	-1	-0.824	-0.916	23.644	-11.883	-11.883	0.000	0.000	0.000	0.000
53	A	157	ASN	0	-0.009	-0.024	26.412	0.834	0.834	0.000	0.000	0.000	0.000
54	A	158	VAL	0	-0.046	-0.010	25.440	0.468	0.468	0.000	0.000	0.000	0.000
55	A	159	LEU	0	-0.010	-0.019	26.658	0.374	0.374	0.000	0.000	0.000	0.000
56	A	160	LYS	1	0.928	0.976	29.480	10.273	10.273	0.000	0.000	0.000	0.000
57	A	161	GLN	0	-0.049	-0.020	29.763	0.459	0.459	0.000	0.000	0.000	0.000
58	A	162	GLY	0	0.021	0.038	32.674	0.313	0.313	0.000	0.000	0.000	0.000
59	A	163	LEU	0	-0.060	-0.037	29.042	-0.306	-0.306	0.000	0.000	0.000	0.000
60	A	164	VAL	0	0.014	0.016	31.922	0.387	0.387	0.000	0.000	0.000	0.000
61	A	165	ARG	0	0.006	-0.013	31.917	-1.284	-1.284	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:105:ILE)