FMO DATABASE

FMODB ID: XQ9YX

Calculation Name: 1F94-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1F94

Chain ID: A

ChEMBL ID:

UniProt ID: P81782

Base Structure: X-ray

Registration Date: 2017-11-22

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	58
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-370951.628463
FMO2-HF: Nuclear repulsion	342750.651091
FMO2-HF: Total energy	-28200.977372
FMO2-MP2: Total energy	-28273.786811

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:MET)

Summations of interaction energy for fragment #1(A: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.
-19.089	-8.044	11.528	-5.658	-16.916	-0.061

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.774 / q_NPA : 0.886

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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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		24	CYS	0	-0.018	0.007	2.843	-6.797	-3.619	2.753	-1.827	-4.104	-0.011
4	A	4	TYR	0	0.003	-0.002	5.010	1.300	1.364	-0.001	-0.008	-0.055	0.000
5	A	5	ARG	1	1.003	0.993	8.426	22.388	22.388	0.000	0.000	0.000	0.000
6		11	CYS	0	-0.127	-0.071	11.055	0.615	0.615	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.023	-0.002	14.755	-0.116	-0.116	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.014	0.013	17.951	0.212	0.212	0.000	0.000	0.000	0.000
9	A	9	SER	0	-0.001	0.000	18.951	0.207	0.207	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.026	0.018	18.431	0.212	0.212	0.000	0.000	0.000	0.000
11	A	12	HIS	0	0.071	0.048	12.899	-1.794	-1.794	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.050	-0.014	12.779	-0.839	-0.839	0.000	0.000	0.000	0.000
13	A	14	LYS	1	0.999	0.998	8.311	26.271	26.271	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.035	-0.014	7.203	2.808	2.808	0.000	0.000	0.000	0.000
15	A	16	THR	0	0.033	0.004	3.874	-6.119	-5.965	0.000	-0.060	-0.094	0.000
16		39	CYS	0	-0.027	0.022	2.640	2.991	5.216	1.332	-0.971	-2.587	-0.002
17	A	18	SER	0	-0.015	-0.019	3.741	-6.578	-6.159	0.000	-0.229	-0.190	-0.001
18	A	19	ALA	0	0.025	0.000	5.074	-4.443	-4.357	-0.001	-0.004	-0.080	0.000
19	A	20	GLU	-1	-0.926	-0.966	6.208	-24.542	-24.542	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.985	-0.991	4.831	-33.816	-33.816	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.044	0.017	2.938	-9.617	-8.182	0.258	-0.678	-1.015	-0.007
22	A	23	PHE	0	-0.039	-0.018	2.524	-3.630	-2.267	1.428	-1.045	-1.746	-0.017
23	A	25	TYR	0	-0.016	-0.014	4.420	2.415	2.523	0.000	-0.015	-0.092	0.000
24	A	26	LYS	1	0.924	0.954	8.222	17.586	17.586	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.052	0.032	11.125	0.893	0.893	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.042	-0.034	14.224	-0.025	-0.025	0.000	0.000	0.000	0.000
27	A	29	ASN	0	0.025	0.028	17.470	0.701	0.701	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.788	0.862	20.918	11.859	11.859	0.000	0.000	0.000	0.000
29	A	31	ILE	0	-0.025	-0.003	23.363	0.378	0.378	0.000	0.000	0.000	0.000
30	A	32	SER	0	0.021	0.006	23.371	0.155	0.155	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.020	-0.013	22.120	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	34	GLU	-1	-0.991	-0.984	18.741	-14.353	-14.353	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.937	0.960	15.454	15.171	15.171	0.000	0.000	0.000	0.000
34	A	36	TRP	0	0.041	0.027	13.816	-0.303	-0.303	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.041	-0.020	9.710	-0.041	-0.041	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.023	-0.003	7.926	0.727	0.727	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.043	0.008	5.255	4.174	4.174	0.000	0.000	0.000	0.000
38	A	41	LYS	1	0.956	0.994	6.039	22.868	22.868	0.000	0.000	0.000	0.000
39	A	42	THR	0	-0.023	-0.012	8.381	0.940	0.940	0.000	0.000	0.000	0.000
40		55	CYS	0	-0.041	-0.026	8.007	-1.246	-1.246	0.000	0.000	0.000	0.000
41	A	44	THR	0	0.015	0.022	10.151	0.554	0.554	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.839	-0.917	11.973	-17.795	-17.795	0.000	0.000	0.000	0.000
43	A	46	ILE	0	-0.031	-0.018	14.420	0.674	0.674	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.824	-0.902	17.535	-12.430	-12.430	0.000	0.000	0.000	0.000
45	A	48	THR	0	-0.011	-0.001	20.409	0.481	0.481	0.000	0.000	0.000	0.000
46	A	49	TRP	0	0.061	0.021	23.388	-0.102	-0.102	0.000	0.000	0.000	0.000
47	A	50	ASN	0	0.037	0.014	24.147	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.019	0.004	18.084	-0.257	-0.257	0.000	0.000	0.000	0.000
49	A	52	TYR	0	0.024	0.022	14.896	-0.083	-0.083	0.000	0.000	0.000	0.000
50	A	53	ASN	0	-0.013	-0.031	11.404	-1.035	-1.035	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.949	0.989	10.747	18.924	18.924	0.000	0.000	0.000	0.000
52		61	CYS	0	-0.038	0.003	5.159	4.655	4.655	0.000	0.000	0.000	0.000
53	A	57	THR	0	0.053	0.021	2.927	-2.693	-2.211	0.063	-0.176	-0.369	0.000
54	A	58	THR	0	-0.007	-0.018	3.289	-2.009	-0.614	1.572	-0.725	-2.242	-0.006
55	A	59	ASN	0	0.088	0.026	2.110	-18.426	-16.191	3.948	-2.290	-3.894	-0.016
56	A	60	LEU	0	-0.061	-0.025	2.808	7.838	5.739	0.176	2.370	-0.448	-0.001
57	A	62	ASN	0	-0.039	-0.013	6.596	0.752	0.752	0.000	0.000	0.000	0.000
58	A	63	THR	-1	-0.932	-0.969	8.232	-18.705	-18.705	0.000	0.000	0.000	0.000

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