FMO DATABASE

FMODB ID: PKR73

Calculation Name: 4BPF-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BPF

Chain ID: A

ChEMBL ID:

UniProt ID: P39579

Base Structure: X-ray

Registration Date: 2017-12-04

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	No
Procedure	Auto-FMO protocol ver. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	86
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-622629.397269
FMO2-HF: Nuclear repulsion	587496.083487
FMO2-HF: Total energy	-35133.313782
FMO2-MP2: Total energy	-35236.650156

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.
-153.056	-147.055	7.04	-3.406	-9.636	-0.035

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 : 0.820 / q_NPA : 0.907

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	3	PHE	0	0.046	0.012	2.592	1.072	3.999	0.486	-0.983	-2.430	-0.004
4	A	4	LYS	1	1.035	1.027	3.600	27.893	28.111	0.008	0.056	-0.283	0.000
5	A	5	GLN	0	0.000	-0.010	6.159	3.838	3.838	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.924	-0.965	2.416	-47.234	-46.019	1.789	-0.792	-2.211	-0.011
7	A	7	VAL	0	-0.034	-0.010	5.387	3.509	3.613	-0.001	-0.003	-0.100	0.000
8	A	8	LEU	0	-0.022	-0.019	7.521	2.324	2.324	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.854	-0.907	8.235	-22.869	-22.869	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.019	0.010	8.256	1.555	1.555	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.022	-0.011	10.812	1.518	1.518	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.035	0.008	13.210	1.143	1.143	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.985	-0.986	12.424	-18.571	-18.571	0.000	0.000	0.000	0.000
14	A	14	VAL	0	-0.057	-0.026	14.541	0.921	0.921	0.000	0.000	0.000	0.000
15	A	15	CYS	0	-0.083	-0.042	16.902	0.907	0.907	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.074	-0.023	18.284	1.117	1.117	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.842	-0.931	18.512	-12.743	-12.743	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.888	-0.947	15.762	-18.372	-18.372	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.004	0.006	17.798	-0.441	-0.441	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.019	-0.019	15.022	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.784	0.874	11.103	22.263	22.263	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-1.015	-1.001	15.588	-14.470	-14.470	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.038	-0.010	18.937	0.369	0.369	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.007	0.000	15.989	0.208	0.208	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.912	-0.961	17.853	-15.069	-15.069	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.021	-0.004	19.970	0.581	0.581	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.807	-0.919	21.106	-12.427	-12.427	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.000	0.003	17.408	0.282	0.282	0.000	0.000	0.000	0.000
29	A	29	PHE	0	-0.037	-0.038	20.428	0.333	0.333	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.973	-0.980	24.529	-9.944	-9.944	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.949	-0.975	25.003	-10.119	-10.119	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.094	-0.038	26.502	0.059	0.059	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.011	-0.006	21.108	-0.049	-0.049	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.011	0.011	18.088	-0.383	-0.383	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.852	-0.915	21.983	-10.836	-10.836	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.052	-0.042	22.651	-0.399	-0.399	0.000	0.000	0.000	0.000
37	A	37	PHE	0	-0.016	-0.024	22.638	-0.185	-0.185	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.126	0.072	20.493	-0.335	-0.335	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.025	-0.018	18.572	-0.724	-0.724	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.062	-0.037	17.759	-0.552	-0.552	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.905	-0.951	16.926	-14.801	-14.801	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.030	0.019	12.499	-0.896	-0.896	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.054	-0.040	13.059	-1.158	-1.158	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.011	0.004	13.286	-0.488	-0.488	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.032	0.019	11.725	-0.675	-0.675	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.051	-0.029	8.404	-2.121	-2.121	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.918	-0.961	8.291	-17.808	-17.808	0.000	0.000	0.000	0.000
48	A	48	ASN	0	-0.009	-0.015	9.651	-0.740	-0.740	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.893	0.958	3.170	33.883	34.287	3.838	-1.362	-2.880	-0.014
50	A	50	PHE	0	-0.086	-0.066	2.465	-6.173	-5.050	0.921	-0.322	-1.723	-0.006
51	A	51	ASP	-1	-0.845	-0.905	5.307	-21.543	-21.533	-0.001	0.000	-0.009	0.000
52	A	52	ILE	0	-0.143	-0.066	6.037	0.562	0.562	0.000	0.000	0.000	0.000
53	A	53	LEU	0	0.038	0.025	9.437	0.380	0.380	0.000	0.000	0.000	0.000
54	A	54	VAL	0	0.012	-0.008	12.591	0.255	0.255	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.010	0.003	15.139	0.280	0.280	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.073	0.026	18.781	0.005	0.005	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.040	-0.031	20.858	0.170	0.170	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.910	-0.940	18.292	-13.429	-13.429	0.000	0.000	0.000	0.000
59	A	59	PHE	0	-0.022	0.009	17.031	-0.271	-0.271	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.850	-0.930	20.144	-10.788	-10.788	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.910	0.937	21.375	10.567	10.567	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.888	-0.929	23.054	-10.619	-10.619	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.088	-0.028	19.093	-0.173	-0.173	0.000	0.000	0.000	0.000
64	A	64	TRP	0	-0.060	-0.047	13.516	-1.120	-1.120	0.000	0.000	0.000	0.000
65	A	65	ASN	0	0.034	0.011	18.602	-0.622	-0.622	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.052	0.051	18.620	-0.047	-0.047	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.024	0.015	14.925	-0.701	-0.701	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.054	-0.039	13.873	-2.502	-2.502	0.000	0.000	0.000	0.000
69	A	69	ASN	0	-0.055	-0.030	14.466	-1.216	-1.216	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.026	0.024	12.034	-0.298	-0.298	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.019	-0.009	9.039	-1.262	-1.262	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.020	10.689	-2.148	-2.148	0.000	0.000	0.000	0.000
73	A	73	GLN	0	0.044	0.029	13.222	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.045	0.012	8.875	0.078	0.078	0.000	0.000	0.000	0.000
75	A	75	SER	0	-0.140	-0.087	8.886	-2.193	-2.193	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.990	-0.983	9.878	-16.473	-16.473	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.022	-0.007	12.066	0.642	0.642	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.906	0.977	5.272	35.507	35.507	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.943	0.962	8.793	17.212	17.212	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.033	-0.020	11.139	0.433	0.433	0.000	0.000	0.000	0.000
81	A	81	HIS	1	0.803	0.884	12.287	16.901	16.901	0.000	0.000	0.000	0.000
82	A	82	HIS	0	-0.051	0.002	7.389	0.022	0.022	0.000	0.000	0.000	0.000
83	A	83	HIS	0	-0.020	-0.009	10.521	1.384	1.384	0.000	0.000	0.000	0.000
84	A	84	HIS	0	0.053	0.014	10.830	-1.895	-1.895	0.000	0.000	0.000	0.000
85	A	85	HIS	0	-0.094	-0.040	12.910	1.296	1.296	0.000	0.000	0.000	0.000
86	A	86	HIS	-1	-0.932	-0.956	16.073	-14.484	-14.484	0.000	0.000	0.000	0.000

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