FMO DATABASE

FMODB ID: PKR43

Calculation Name: 2VWR-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VWR

Chain ID: A

ChEMBL ID:

UniProt ID: Q8N448

Base Structure: X-ray

Registration Date: 2018-03-01

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	95
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-631037.243804
FMO2-HF: Nuclear repulsion	595419.51867
FMO2-HF: Total energy	-35617.725134
FMO2-MP2: Total energy	-35723.269283

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:SER)

Summations of interaction energy for fragment #1(A:-1:SER)

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.
-51.291	-46.428	-0.032	-2.332	-2.498	-0.01

Interaction energy analysis for fragmet #1(A:-1:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.831 / q_NPA : 0.901

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	336	GLU	-1	-0.865	-0.900	3.758	-33.161	-29.525	-0.034	-1.918	-1.683	-0.010
4	A	337	ILE	0	-0.043	-0.018	6.215	1.633	1.633	0.000	0.000	0.000	0.000
5	A	338	LEU	0	0.018	0.015	9.350	1.238	1.238	0.000	0.000	0.000	0.000
6	A	339	GLN	0	-0.021	-0.014	12.497	1.132	1.132	0.000	0.000	0.000	0.000
7	A	340	VAL	0	0.006	0.007	16.178	0.242	0.242	0.000	0.000	0.000	0.000
8	A	341	ALA	0	-0.040	-0.012	18.656	0.263	0.263	0.000	0.000	0.000	0.000
9	A	342	LEU	0	0.005	0.007	22.193	0.120	0.120	0.000	0.000	0.000	0.000
10	A	343	HIS	0	-0.064	-0.067	24.930	-0.224	-0.224	0.000	0.000	0.000	0.000
11	A	344	LYS	1	0.818	0.945	28.658	10.384	10.384	0.000	0.000	0.000	0.000
12	A	345	ARG	1	0.942	0.959	31.261	9.677	9.677	0.000	0.000	0.000	0.000
13	A	346	ASP	-1	-0.850	-0.923	34.471	-8.576	-8.576	0.000	0.000	0.000	0.000
14	A	347	SER	0	-0.033	-0.038	34.575	-0.249	-0.249	0.000	0.000	0.000	0.000
15	A	348	GLY	0	-0.013	-0.005	34.688	-0.183	-0.183	0.000	0.000	0.000	0.000
16	A	349	GLU	-1	-0.847	-0.905	31.337	-10.140	-10.140	0.000	0.000	0.000	0.000
17	A	350	GLN	0	-0.035	-0.027	29.636	-0.230	-0.230	0.000	0.000	0.000	0.000
18	A	351	LEU	0	0.049	0.008	24.283	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	352	GLY	0	0.001	0.005	25.791	-0.197	-0.197	0.000	0.000	0.000	0.000
20	A	353	ILE	0	0.013	0.003	20.982	-0.411	-0.411	0.000	0.000	0.000	0.000
21	A	354	LYS	1	0.885	0.969	22.872	12.975	12.975	0.000	0.000	0.000	0.000
22	A	355	LEU	0	-0.007	-0.001	19.651	-0.821	-0.821	0.000	0.000	0.000	0.000
23	A	356	VAL	0	-0.010	-0.002	18.428	0.766	0.766	0.000	0.000	0.000	0.000
24	A	357	ARG	1	0.989	0.988	18.911	12.005	12.005	0.000	0.000	0.000	0.000
25	A	358	ARG	1	0.867	0.921	11.428	23.746	23.746	0.000	0.000	0.000	0.000
26	A	359	THR	0	-0.011	-0.019	18.016	0.233	0.233	0.000	0.000	0.000	0.000
27	A	360	ASP	-1	-0.923	-0.953	15.135	-19.486	-19.486	0.000	0.000	0.000	0.000
28	A	361	GLU	-1	-0.881	-0.921	10.735	-28.315	-28.315	0.000	0.000	0.000	0.000
29	A	362	PRO	0	-0.039	-0.012	13.181	0.986	0.986	0.000	0.000	0.000	0.000
30	A	363	GLY	0	0.000	-0.013	13.964	-1.622	-1.622	0.000	0.000	0.000	0.000
31	A	364	VAL	0	-0.017	0.011	15.839	0.873	0.873	0.000	0.000	0.000	0.000
32	A	365	PHE	0	-0.014	-0.015	11.279	-1.172	-1.172	0.000	0.000	0.000	0.000
33	A	366	ILE	0	0.020	0.015	15.903	1.563	1.563	0.000	0.000	0.000	0.000
34	A	367	LEU	0	-0.031	-0.003	16.792	-0.970	-0.970	0.000	0.000	0.000	0.000
35	A	368	ASP	-1	-0.842	-0.937	18.961	-14.176	-14.176	0.000	0.000	0.000	0.000
36	A	369	LEU	0	0.024	0.009	19.608	0.149	0.149	0.000	0.000	0.000	0.000
37	A	370	LEU	0	-0.054	-0.034	22.764	0.285	0.285	0.000	0.000	0.000	0.000
38	A	371	GLU	-1	-0.898	-0.953	26.464	-10.396	-10.396	0.000	0.000	0.000	0.000
39	A	372	GLY	0	0.010	0.006	27.820	0.265	0.265	0.000	0.000	0.000	0.000
40	A	373	GLY	0	0.014	0.021	27.656	0.262	0.262	0.000	0.000	0.000	0.000
41	A	374	LEU	0	0.017	0.005	26.446	-0.333	-0.333	0.000	0.000	0.000	0.000
42	A	375	ALA	0	-0.007	-0.010	21.602	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	376	ALA	0	-0.007	-0.001	22.015	-0.482	-0.482	0.000	0.000	0.000	0.000
44	A	377	GLN	0	-0.093	-0.056	23.415	0.020	0.020	0.000	0.000	0.000	0.000
45	A	378	ASP	-1	-0.834	-0.894	20.400	-14.811	-14.811	0.000	0.000	0.000	0.000
46	A	379	GLY	0	0.009	0.013	20.317	-0.169	-0.169	0.000	0.000	0.000	0.000
47	A	380	ARG	1	0.794	0.885	16.137	14.767	14.767	0.000	0.000	0.000	0.000
48	A	381	LEU	0	-0.014	0.001	15.330	-1.374	-1.374	0.000	0.000	0.000	0.000
49	A	382	SER	0	0.047	0.019	13.502	1.157	1.157	0.000	0.000	0.000	0.000
50	A	383	SER	0	-0.041	-0.023	15.322	-0.802	-0.802	0.000	0.000	0.000	0.000
51	A	384	ASN	0	-0.019	-0.035	11.526	-1.303	-1.303	0.000	0.000	0.000	0.000
52	A	385	ASP	-1	-0.741	-0.825	11.627	-26.711	-26.711	0.000	0.000	0.000	0.000
53	A	386	ARG	1	0.889	0.930	10.477	26.555	26.555	0.000	0.000	0.000	0.000
54	A	387	VAL	0	-0.001	-0.012	12.959	-0.656	-0.656	0.000	0.000	0.000	0.000
55	A	388	LEU	0	-0.059	-0.031	10.787	0.142	0.142	0.000	0.000	0.000	0.000
56	A	389	ALA	0	0.032	0.013	15.216	0.793	0.793	0.000	0.000	0.000	0.000
57	A	390	ILE	0	0.020	0.014	18.588	-0.430	-0.430	0.000	0.000	0.000	0.000
58	A	391	ASN	0	-0.013	-0.006	21.618	0.130	0.130	0.000	0.000	0.000	0.000
59	A	392	GLY	0	-0.006	-0.001	21.697	0.469	0.469	0.000	0.000	0.000	0.000
60	A	393	HIS	0	-0.047	-0.008	22.622	0.356	0.356	0.000	0.000	0.000	0.000
61	A	394	ASP	-1	-0.873	-0.946	18.266	-17.428	-17.428	0.000	0.000	0.000	0.000
62	A	395	LEU	0	0.018	-0.007	18.611	0.693	0.693	0.000	0.000	0.000	0.000
63	A	396	LYS	1	0.954	1.005	11.760	23.236	23.236	0.000	0.000	0.000	0.000
64	A	397	TYR	0	-0.023	-0.029	14.923	-1.267	-1.267	0.000	0.000	0.000	0.000
65	A	398	GLY	0	0.013	0.023	18.607	0.860	0.860	0.000	0.000	0.000	0.000
66	A	399	THR	0	0.019	0.004	20.487	-0.392	-0.392	0.000	0.000	0.000	0.000
67	A	400	PRO	0	0.049	0.006	21.738	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	401	GLU	-1	-0.892	-0.946	23.709	-11.778	-11.778	0.000	0.000	0.000	0.000
69	A	402	LEU	0	-0.004	0.007	23.678	0.295	0.295	0.000	0.000	0.000	0.000
70	A	403	ALA	0	0.025	0.002	22.427	0.140	0.140	0.000	0.000	0.000	0.000
71	A	404	ALA	0	-0.014	-0.005	24.452	0.217	0.217	0.000	0.000	0.000	0.000
72	A	405	GLN	0	-0.003	-0.002	27.652	0.127	0.127	0.000	0.000	0.000	0.000
73	A	406	ILE	0	-0.018	-0.005	24.304	0.268	0.268	0.000	0.000	0.000	0.000
74	A	407	ILE	0	-0.014	-0.018	23.850	0.191	0.191	0.000	0.000	0.000	0.000
75	A	408	GLN	0	-0.046	-0.030	27.964	0.408	0.408	0.000	0.000	0.000	0.000
76	A	409	ALA	0	-0.006	0.008	31.238	0.321	0.321	0.000	0.000	0.000	0.000
77	A	410	SER	0	-0.068	-0.012	28.780	0.115	0.115	0.000	0.000	0.000	0.000
78	A	411	GLY	0	0.022	0.006	30.700	0.322	0.322	0.000	0.000	0.000	0.000
79	A	412	GLU	-1	-0.830	-0.921	30.804	-10.590	-10.590	0.000	0.000	0.000	0.000
80	A	413	ARG	1	0.974	1.022	22.812	12.408	12.408	0.000	0.000	0.000	0.000
81	A	414	VAL	0	0.005	-0.008	23.815	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	415	ASN	0	-0.037	-0.027	19.472	-0.320	-0.320	0.000	0.000	0.000	0.000
83	A	416	LEU	0	0.015	0.006	18.435	0.066	0.066	0.000	0.000	0.000	0.000
84	A	417	THR	0	-0.037	-0.015	13.952	-0.351	-0.351	0.000	0.000	0.000	0.000
85	A	418	ILE	0	0.000	0.005	11.820	0.179	0.179	0.000	0.000	0.000	0.000
86	A	419	ALA	0	0.006	-0.009	8.254	-1.180	-1.180	0.000	0.000	0.000	0.000
87	A	420	ARG	1	0.857	0.891	7.759	27.160	27.160	0.000	0.000	0.000	0.000
88	A	421	PRO	0	-0.043	-0.043	5.048	-7.361	-7.286	-0.001	-0.034	-0.038	0.000
89	A	422	GLY	0	-0.006	0.003	3.500	4.763	5.574	0.004	-0.331	-0.485	0.000
90	A	423	LYS	1	0.927	0.961	4.351	37.007	37.348	-0.001	-0.049	-0.292	0.000
91	A	424	PRO	0	0.021	0.010	5.568	1.619	1.619	0.000	0.000	0.000	0.000
92	A	425	GLU	-1	-0.895	-0.940	8.562	-18.246	-18.246	0.000	0.000	0.000	0.000
93	A	426	ILE	0	-0.111	-0.072	8.137	-3.154	-3.154	0.000	0.000	0.000	0.000
94	A	427	GLU	-1	-0.940	-0.952	11.529	-17.300	-17.300	0.000	0.000	0.000	0.000
95	A	428	LEU	-1	-0.987	-0.988	13.434	-17.744	-17.744	0.000	0.000	0.000	0.000

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