FMO DATABASE

FMODB ID: XR868

Calculation Name: 2W6A-A-Xray19

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W6A

Chain ID: A

ChEMBL ID:

UniProt ID: Q9Z272

Base Structure: X-ray

Registration Date: 2018-06-04

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	117
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-323648.763532
FMO2-HF: Nuclear repulsion	295111.276616
FMO2-HF: Total energy	-28537.486916
FMO2-MP2: Total energy	-28619.845779

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:421:GLY)

Summations of interaction energy for fragment #1(A:421: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.
-7.149	-2.892	1.565	-2.582	-3.24	-0.025

Interaction energy analysis for fragmet #1(A:421:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.826 / q_NPA : 0.906

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	A	423	LEU	0	0.053	0.031	3.830	-3.458	-2.912	-0.004	-0.269	-0.273	-0.001
4	A	424	GLY	0	0.038	0.016	6.799	1.817	1.817	0.000	0.000	0.000	0.000
5	A	425	SER	0	-0.051	-0.029	8.993	1.226	1.226	0.000	0.000	0.000	0.000
6	A	426	SER	0	0.038	0.020	11.197	3.049	3.049	0.000	0.000	0.000	0.000
7	A	427	ASP	-1	-0.923	-0.971	10.828	-22.842	-22.842	0.000	0.000	0.000	0.000
8	A	428	GLY	0	-0.031	0.019	9.973	1.033	1.033	0.000	0.000	0.000	0.000
9	A	429	ALA	0	0.009	0.000	10.557	0.444	0.444	0.000	0.000	0.000	0.000
10	A	430	VAL	0	-0.015	0.011	5.936	0.094	0.094	0.000	0.000	0.000	0.000
11	A	431	THR	0	0.046	0.025	7.256	-3.749	-3.749	0.000	0.000	0.000	0.000
12	A	432	LEU	0	-0.060	-0.045	3.998	-3.289	-3.117	0.000	-0.034	-0.137	0.000
13	A	433	GLN	0	0.014	-0.015	5.706	-2.941	-2.941	0.000	0.000	0.000	0.000
14	A	434	GLU	-1	-0.769	-0.860	8.229	-25.842	-25.842	0.000	0.000	0.000	0.000
15	A	435	TYR	0	0.025	0.006	2.920	-13.687	-10.412	1.568	-2.123	-2.721	-0.023
16	A	436	LEU	0	-0.032	-0.024	5.546	0.780	0.780	0.000	0.000	0.000	0.000
17	A	437	GLU	-1	-0.812	-0.887	7.141	-19.551	-19.551	0.000	0.000	0.000	0.000
18	A	438	LEU	0	0.042	0.039	8.286	2.143	2.143	0.000	0.000	0.000	0.000
19	A	439	LYS	1	0.932	0.964	5.621	42.714	42.714	0.000	0.000	0.000	0.000
20	A	440	LYS	1	1.013	1.018	9.248	21.558	21.558	0.000	0.000	0.000	0.000
21	A	441	ALA	0	0.032	0.028	12.209	1.954	1.954	0.000	0.000	0.000	0.000
22	A	442	LEU	0	0.023	0.015	11.183	1.676	1.676	0.000	0.000	0.000	0.000
23	A	443	ALA	0	0.034	0.022	13.103	1.380	1.380	0.000	0.000	0.000	0.000
24	A	444	THR	0	-0.017	0.001	14.724	1.691	1.691	0.000	0.000	0.000	0.000
25	A	445	SER	0	-0.013	-0.001	17.168	1.511	1.511	0.000	0.000	0.000	0.000
26	A	446	GLU	-1	-0.778	-0.870	15.024	-19.601	-19.601	0.000	0.000	0.000	0.000
27	A	447	ALA	0	0.023	0.019	18.693	0.886	0.886	0.000	0.000	0.000	0.000
28	A	448	LYS	1	0.967	0.988	20.585	13.247	13.247	0.000	0.000	0.000	0.000
29	A	449	VAL	0	0.009	0.009	21.755	0.763	0.763	0.000	0.000	0.000	0.000
30	A	450	GLN	0	0.016	0.016	21.645	1.131	1.131	0.000	0.000	0.000	0.000
31	A	451	GLN	0	0.074	0.074	24.349	0.374	0.374	0.000	0.000	0.000	0.000
32	A	452	LEU	0	-0.015	-0.023	26.056	0.560	0.560	0.000	0.000	0.000	0.000
33	A	453	MET	0	0.014	0.024	26.821	0.588	0.588	0.000	0.000	0.000	0.000
34	A	454	LYS	1	1.001	1.025	28.668	10.407	10.407	0.000	0.000	0.000	0.000
35	A	455	VAL	0	-0.031	-0.014	30.530	0.411	0.411	0.000	0.000	0.000	0.000
36	A	456	ASN	0	0.037	0.009	31.533	0.480	0.480	0.000	0.000	0.000	0.000
37	A	457	SER	0	0.003	0.033	33.117	0.340	0.340	0.000	0.000	0.000	0.000
38	A	458	SER	0	0.050	0.011	34.876	0.204	0.204	0.000	0.000	0.000	0.000
39	A	459	LEU	0	-0.001	0.000	36.118	0.289	0.289	0.000	0.000	0.000	0.000
40	A	460	SER	0	-0.039	-0.019	36.878	0.280	0.280	0.000	0.000	0.000	0.000
41	A	461	ASP	-1	-0.828	-0.898	39.132	-7.933	-7.933	0.000	0.000	0.000	0.000
42	A	462	GLU	-1	-0.842	-0.928	40.995	-6.976	-6.976	0.000	0.000	0.000	0.000
43	A	463	LEU	0	-0.033	-0.010	42.188	0.246	0.246	0.000	0.000	0.000	0.000
44	A	464	ARG	1	0.868	0.920	43.703	7.167	7.167	0.000	0.000	0.000	0.000
45	A	465	LYS	1	0.917	0.971	45.681	6.958	6.958	0.000	0.000	0.000	0.000
46	A	466	LEU	0	0.033	0.001	46.186	0.185	0.185	0.000	0.000	0.000	0.000
47	A	467	GLN	0	-0.011	-0.002	46.508	0.154	0.154	0.000	0.000	0.000	0.000
48	A	468	ARG	1	0.940	0.953	46.688	6.778	6.778	0.000	0.000	0.000	0.000
49	A	469	GLU	-1	-0.791	-0.816	51.698	-6.007	-6.007	0.000	0.000	0.000	0.000
50	A	470	ILE	0	0.021	0.009	52.535	0.133	0.133	0.000	0.000	0.000	0.000
51	A	471	HIS	0	0.020	0.024	51.921	0.130	0.130	0.000	0.000	0.000	0.000
52	A	472	LYS	1	0.945	0.985	56.000	5.810	5.810	0.000	0.000	0.000	0.000
53	A	473	LEU	0	0.024	0.002	56.436	0.108	0.108	0.000	0.000	0.000	0.000
54	A	474	GLN	0	0.028	0.055	58.678	0.025	0.025	0.000	0.000	0.000	0.000
55	A	475	ALA	0	0.035	0.018	60.419	0.100	0.100	0.000	0.000	0.000	0.000
56	A	476	GLU	-1	-0.775	-0.860	62.285	-4.994	-4.994	0.000	0.000	0.000	0.000
57	A	477	ASN	0	-0.035	-0.025	63.023	0.097	0.097	0.000	0.000	0.000	0.000
58	A	478	LEU	0	0.002	-0.011	63.149	0.080	0.080	0.000	0.000	0.000	0.000
59	A	479	GLN	0	0.053	0.042	66.464	0.047	0.047	0.000	0.000	0.000	0.000
60	A	480	LEU	0	-0.008	0.016	66.555	0.084	0.084	0.000	0.000	0.000	0.000
61	A	481	ARG	1	0.812	0.891	65.396	4.908	4.908	0.000	0.000	0.000	0.000
62	A	482	GLN	0	-0.060	0.001	70.706	0.069	0.069	0.000	0.000	0.000	0.000
63	A	483	PRO	-1	-0.855	-0.895	72.802	-4.206	-4.206	0.000	0.000	0.000	0.000
64	A	2015	HOH	0	-0.034	-0.028	3.673	-5.559	-5.295	0.001	-0.156	-0.109	-0.001
65	A	2016	HOH	0	0.006	-0.021	7.918	-0.572	-0.572	0.000	0.000	0.000	0.000
66	A	2017	HOH	0	0.042	0.032	8.671	-1.211	-1.211	0.000	0.000	0.000	0.000
67	A	2018	HOH	0	-0.043	-0.036	12.279	-0.568	-0.568	0.000	0.000	0.000	0.000
68	A	2019	HOH	0	-0.006	-0.014	11.092	0.503	0.503	0.000	0.000	0.000	0.000
69	A	2021	HOH	0	-0.032	-0.023	11.662	0.538	0.538	0.000	0.000	0.000	0.000
70	A	2022	HOH	0	-0.035	-0.023	8.964	0.232	0.232	0.000	0.000	0.000	0.000
71	A	2023	HOH	0	0.008	0.021	12.668	-0.464	-0.464	0.000	0.000	0.000	0.000
72	A	2024	HOH	0	-0.036	-0.026	13.185	0.332	0.332	0.000	0.000	0.000	0.000
73	A	2025	HOH	0	-0.039	-0.030	10.652	-1.200	-1.200	0.000	0.000	0.000	0.000
74	A	2028	HOH	0	-0.038	-0.026	17.145	0.287	0.287	0.000	0.000	0.000	0.000
75	A	2029	HOH	0	-0.032	-0.023	16.575	0.148	0.148	0.000	0.000	0.000	0.000
76	A	2030	HOH	0	-0.023	-0.021	18.176	-0.040	-0.040	0.000	0.000	0.000	0.000
77	A	2031	HOH	0	-0.030	-0.021	21.068	0.192	0.192	0.000	0.000	0.000	0.000
78	A	2033	HOH	0	-0.048	-0.025	13.596	-0.362	-0.362	0.000	0.000	0.000	0.000
79	A	2034	HOH	0	-0.035	-0.052	13.155	-0.679	-0.679	0.000	0.000	0.000	0.000
80	A	2035	HOH	0	-0.061	-0.049	23.436	-0.192	-0.192	0.000	0.000	0.000	0.000
81	A	2037	HOH	0	-0.053	-0.040	25.837	0.182	0.182	0.000	0.000	0.000	0.000
82	A	2038	HOH	0	0.003	-0.018	25.942	-0.166	-0.166	0.000	0.000	0.000	0.000
83	A	2039	HOH	0	-0.039	-0.041	31.016	0.099	0.099	0.000	0.000	0.000	0.000
84	A	2041	HOH	0	0.009	0.002	34.206	-0.125	-0.125	0.000	0.000	0.000	0.000
85	A	2042	HOH	0	-0.032	-0.022	33.588	-0.068	-0.068	0.000	0.000	0.000	0.000
86	A	2044	HOH	0	-0.024	-0.017	40.896	0.074	0.074	0.000	0.000	0.000	0.000
87	A	2045	HOH	0	-0.038	-0.027	36.045	-0.066	-0.066	0.000	0.000	0.000	0.000
88	A	2046	HOH	0	-0.055	-0.041	37.408	-0.067	-0.067	0.000	0.000	0.000	0.000
89	A	2047	HOH	0	-0.021	-0.016	43.830	0.077	0.077	0.000	0.000	0.000	0.000
90	A	2048	HOH	0	0.026	0.013	49.548	-0.044	-0.044	0.000	0.000	0.000	0.000
91	A	2049	HOH	0	0.030	0.045	48.613	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	2051	HOH	0	-0.018	-0.013	47.705	0.013	0.013	0.000	0.000	0.000	0.000
93	A	2054	HOH	0	-0.083	-0.069	51.546	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	2055	HOH	0	-0.008	-0.003	53.723	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	2056	HOH	0	-0.038	-0.028	52.485	0.019	0.019	0.000	0.000	0.000	0.000
96	A	2057	HOH	0	0.001	-0.023	55.242	0.027	0.027	0.000	0.000	0.000	0.000
97	A	2059	HOH	0	-0.036	-0.032	53.610	-0.044	-0.044	0.000	0.000	0.000	0.000
98	A	2060	HOH	0	-0.073	-0.059	58.497	0.027	0.027	0.000	0.000	0.000	0.000
99	A	2061	HOH	0	-0.047	-0.028	61.576	0.018	0.018	0.000	0.000	0.000	0.000
100	A	2063	HOH	0	-0.003	-0.014	57.624	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	2064	HOH	0	-0.037	-0.026	65.325	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	2065	HOH	0	-0.048	-0.030	64.155	0.023	0.023	0.000	0.000	0.000	0.000
103	A	2066	HOH	0	-0.005	-0.012	61.573	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	2067	HOH	0	-0.039	-0.032	66.690	0.024	0.024	0.000	0.000	0.000	0.000
105	A	2070	HOH	0	0.027	0.017	65.043	0.002	0.002	0.000	0.000	0.000	0.000
106	A	2071	HOH	0	-0.020	-0.015	62.111	-0.030	-0.030	0.000	0.000	0.000	0.000
107	A	2072	HOH	0	-0.035	-0.021	69.330	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	2073	HOH	0	-0.034	-0.020	69.400	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	2074	HOH	0	-0.033	-0.018	72.758	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	2075	HOH	0	-0.003	0.004	63.215	0.009	0.009	0.000	0.000	0.000	0.000
111	A	2076	HOH	0	-0.031	-0.029	73.752	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	2077	HOH	0	0.056	0.041	65.774	0.000	0.000	0.000	0.000	0.000	0.000
113	A	2078	HOH	0	0.045	0.027	70.509	-0.034	-0.034	0.000	0.000	0.000	0.000
114	A	2079	HOH	0	-0.072	-0.077	72.283	0.006	0.006	0.000	0.000	0.000	0.000
115	A	2080	HOH	0	-0.050	-0.031	77.673	0.015	0.015	0.000	0.000	0.000	0.000
116	B	2021	HOH	0	-0.039	-0.022	12.145	0.479	0.479	0.000	0.000	0.000	0.000
117	B	2022	HOH	0	-0.057	-0.051	10.039	0.148	0.148	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:421:GLY)