FMO DATABASE

FMODB ID: PGQ61

Calculation Name: 3ZIT-B-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3ZIT

Chain ID: B

ChEMBL ID:

UniProt ID: Q819J1

Base Structure: X-ray

Registration Date: 2018-02-15

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	77
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-524466.054719
FMO2-HF: Nuclear repulsion	492938.609893
FMO2-HF: Total energy	-31527.444826
FMO2-MP2: Total energy	-31619.05311

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-185.173	-179.614	12.129	-6.297	-11.394	-0.068

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.834 / q_NPA : 0.933

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	B	3	LYS	1	0.955	0.981	3.067	28.636	30.925	0.139	-1.042	-1.386	-0.003
4	B	4	ILE	0	0.092	0.044	5.532	2.235	2.235	0.000	0.000	0.000	0.000
5	B	5	GLU	-1	-0.812	-0.846	2.256	-78.945	-76.033	3.625	-3.426	-3.112	-0.038
6	B	6	VAL	0	0.015	0.003	6.386	2.381	2.381	0.000	0.000	0.000	0.000
7	B	7	TYR	0	-0.019	-0.026	4.955	1.548	1.548	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.038	-0.015	11.216	1.674	1.674	0.000	0.000	0.000	0.000
9	B	9	GLN	0	0.028	0.020	14.908	-0.794	-0.794	0.000	0.000	0.000	0.000
10	B	10	PRO	0	-0.021	-0.020	17.805	0.347	0.347	0.000	0.000	0.000	0.000
11	B	11	ASP	-1	-0.918	-0.953	21.291	-11.564	-11.564	0.000	0.000	0.000	0.000
12	B	15	CYS	0	-0.007	0.023	17.249	-0.707	-0.707	0.000	0.000	0.000	0.000
13	B	13	PRO	0	0.055	0.016	21.216	-0.465	-0.465	0.000	0.000	0.000	0.000
14	B	14	PRO	0	0.046	0.015	20.127	-0.214	-0.214	0.000	0.000	0.000	0.000
15	B	16	VAL	0	-0.021	0.003	17.863	-0.558	-0.558	0.000	0.000	0.000	0.000
16	B	17	ILE	0	0.027	0.010	20.382	-0.094	-0.094	0.000	0.000	0.000	0.000
17	B	18	VAL	0	0.025	0.016	14.572	-0.030	-0.030	0.000	0.000	0.000	0.000
18	B	19	LYS	1	0.902	0.953	15.032	17.644	17.644	0.000	0.000	0.000	0.000
19	B	20	GLU	-1	-0.870	-0.935	17.018	-13.919	-13.919	0.000	0.000	0.000	0.000
20	B	21	PHE	0	0.002	0.002	17.366	0.273	0.273	0.000	0.000	0.000	0.000
21	B	22	LEU	0	0.011	0.013	12.815	-0.027	-0.027	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.842	0.901	16.815	14.643	14.643	0.000	0.000	0.000	0.000
23	B	24	HIS	0	-0.016	0.005	18.973	0.188	0.188	0.000	0.000	0.000	0.000
24	B	25	ASN	0	-0.035	-0.020	18.541	0.733	0.733	0.000	0.000	0.000	0.000
25	B	26	ASN	0	-0.072	-0.021	18.891	-0.331	-0.331	0.000	0.000	0.000	0.000
26	B	27	VAL	0	0.031	0.019	12.606	-0.657	-0.657	0.000	0.000	0.000	0.000
27	B	28	ALA	0	-0.046	-0.018	12.702	0.041	0.041	0.000	0.000	0.000	0.000
28	B	29	TYR	0	-0.037	-0.020	9.726	-2.021	-2.021	0.000	0.000	0.000	0.000
29	B	30	GLU	-1	-0.879	-0.942	7.309	-35.737	-35.737	0.000	0.000	0.000	0.000
30	B	31	GLU	-1	-0.865	-0.950	8.893	-20.630	-20.630	0.000	0.000	0.000	0.000
31	B	32	PHE	0	-0.012	-0.015	5.892	-0.911	-0.911	0.000	0.000	0.000	0.000
32	B	33	ASP	-1	-0.785	-0.890	10.922	-15.902	-15.902	0.000	0.000	0.000	0.000
33	B	34	VAL	0	0.052	0.009	11.932	0.064	0.064	0.000	0.000	0.000	0.000
34	B	35	LYS	1	0.819	0.900	14.405	15.570	15.570	0.000	0.000	0.000	0.000
35	B	36	LYS	1	0.844	0.920	16.740	15.804	15.804	0.000	0.000	0.000	0.000
36	B	37	ASP	-1	-0.830	-0.906	11.014	-25.895	-25.895	0.000	0.000	0.000	0.000
37	B	38	ALA	0	0.026	0.002	13.341	-0.692	-0.692	0.000	0.000	0.000	0.000
38	B	39	ALA	0	0.015	0.010	10.167	-0.262	-0.262	0.000	0.000	0.000	0.000
39	B	40	ALA	0	-0.017	-0.008	8.788	-1.991	-1.991	0.000	0.000	0.000	0.000
40	B	41	ARG	1	0.910	0.946	9.669	16.716	16.716	0.000	0.000	0.000	0.000
41	B	42	ASN	0	-0.009	-0.014	11.369	1.265	1.265	0.000	0.000	0.000	0.000
42	B	43	ARG	1	0.946	0.984	4.404	41.835	41.992	-0.001	-0.009	-0.147	0.000
43	B	44	LEU	0	-0.064	-0.022	7.767	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	45	LEU	0	-0.063	-0.029	9.531	0.921	0.921	0.000	0.000	0.000	0.000
45	B	46	TYR	0	-0.070	-0.033	10.821	1.723	1.723	0.000	0.000	0.000	0.000
46	B	47	ASP	-1	-0.881	-0.929	5.747	-36.825	-36.825	0.000	0.000	0.000	0.000
47	B	48	TYR	0	-0.094	-0.075	2.384	-7.611	-6.579	4.924	-1.868	-4.089	-0.024
48	B	49	ASP	-1	-0.908	-0.925	7.892	-19.808	-19.808	0.000	0.000	0.000	0.000
49	B	50	SER	0	-0.032	-0.030	11.418	1.883	1.883	0.000	0.000	0.000	0.000
50	B	51	TYR	0	0.010	-0.011	12.831	0.111	0.111	0.000	0.000	0.000	0.000
51	B	52	SER	0	-0.099	-0.051	15.196	1.029	1.029	0.000	0.000	0.000	0.000
52	B	53	THR	0	-0.017	0.028	13.819	-0.962	-0.962	0.000	0.000	0.000	0.000
53	B	54	PRO	0	0.010	-0.036	14.700	1.048	1.048	0.000	0.000	0.000	0.000
54	B	55	THR	0	0.021	0.024	9.344	0.895	0.895	0.000	0.000	0.000	0.000
55	B	56	VAL	0	-0.036	-0.013	9.200	-1.049	-1.049	0.000	0.000	0.000	0.000
56	B	57	VAL	0	0.001	0.013	3.303	0.313	0.858	0.575	-0.253	-0.867	-0.001
57	B	58	ILE	0	0.004	-0.008	5.967	-2.552	-2.552	0.000	0.000	0.000	0.000
58	B	59	ASP	-1	-0.939	-0.990	4.467	-33.524	-33.437	-0.001	-0.013	-0.074	0.000
59	B	60	GLY	0	-0.039	-0.020	2.315	-1.385	-1.197	2.805	-1.602	-1.392	0.000
60	B	61	GLU	-1	-0.933	-0.954	2.939	-18.220	-19.871	0.063	1.916	-0.327	-0.002
61	B	62	VAL	0	-0.016	-0.003	6.278	-0.805	-0.805	0.000	0.000	0.000	0.000
62	B	63	VAL	0	0.007	0.007	8.214	2.172	2.172	0.000	0.000	0.000	0.000
63	B	64	ALA	0	0.041	0.016	11.574	-0.481	-0.481	0.000	0.000	0.000	0.000
64	B	65	GLY	0	0.014	0.014	13.422	1.179	1.179	0.000	0.000	0.000	0.000
65	B	66	PHE	0	-0.053	-0.039	16.191	-0.509	-0.509	0.000	0.000	0.000	0.000
66	B	67	GLN	0	-0.003	-0.014	15.572	0.997	0.997	0.000	0.000	0.000	0.000
67	B	68	ILE	0	0.023	0.005	17.351	-0.673	-0.673	0.000	0.000	0.000	0.000
68	B	69	GLU	-1	-0.887	-0.944	18.822	-12.281	-12.281	0.000	0.000	0.000	0.000
69	B	70	LYS	1	0.959	0.997	13.438	16.854	16.854	0.000	0.000	0.000	0.000
70	B	71	LEU	0	-0.011	-0.030	12.907	-0.806	-0.806	0.000	0.000	0.000	0.000
71	B	72	GLN	0	0.051	0.026	15.234	-0.513	-0.513	0.000	0.000	0.000	0.000
72	B	73	GLN	0	-0.044	-0.024	16.853	-0.536	-0.536	0.000	0.000	0.000	0.000
73	B	74	LEU	0	-0.017	-0.011	10.654	-0.069	-0.069	0.000	0.000	0.000	0.000
74	B	75	LEU	0	-0.032	-0.011	11.259	-1.266	-1.266	0.000	0.000	0.000	0.000
75	B	76	ASN	0	-0.113	-0.048	14.119	0.611	0.611	0.000	0.000	0.000	0.000
76	B	77	ILE	0	-0.049	-0.035	16.506	0.096	0.096	0.000	0.000	0.000	0.000
77	B	78	GLU	-2	-1.903	-1.922	19.079	-24.344	-24.344	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)