FMO DATABASE

FMODB ID: P9YN2

Calculation Name: 1BKR-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1BKR

Chain ID: A

ChEMBL ID:

UniProt ID: Q01082

Base Structure: X-ray

Registration Date: 2017-12-04

Reference:

DOI:

Apendix: None

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	109
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-925644.013974
FMO2-HF: Nuclear repulsion	881424.562638
FMO2-HF: Total energy	-44219.451335
FMO2-MP2: Total energy	-44348.819185

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:ACE)

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

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.
0.077999999999999	1.547	-0.022	-0.642	-0.806	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.003

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

Sort

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	3	SER	0	0.007	0.019	3.800	0.011	1.378	-0.021	-0.632	-0.715	-0.003
4	A	4	ALA	0	0.047	0.022	4.338	-0.017	0.085	-0.001	-0.010	-0.091	0.000
5	A	5	LYS	1	0.936	0.969	4.901	1.361	1.361	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.842	-0.924	6.692	-0.927	-0.927	0.000	0.000	0.000	0.000
7	A	7	ALA	0	-0.020	-0.011	8.642	0.158	0.158	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.013	0.006	9.431	0.074	0.074	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.036	0.008	10.827	0.061	0.061	0.000	0.000	0.000	0.000
10	A	10	LEU	0	0.029	0.018	12.805	0.062	0.062	0.000	0.000	0.000	0.000
11	A	11	TRP	0	0.002	0.002	14.069	0.042	0.042	0.000	0.000	0.000	0.000
12	A	12	CYS	0	-0.025	-0.014	14.682	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.023	-0.019	16.845	0.020	0.020	0.000	0.000	0.000	0.000
14	A	14	MET	0	-0.040	-0.022	17.318	0.022	0.022	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.893	0.959	19.623	0.079	0.079	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.005	-0.004	21.030	0.010	0.010	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.006	0.005	23.415	0.000	0.000	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.014	-0.011	24.976	0.009	0.009	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.051	-0.043	26.335	0.006	0.006	0.000	0.000	0.000	0.000
20	A	20	PRO	0	0.033	0.011	27.896	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.067	-0.049	28.935	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.087	0.054	23.105	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	23	ASN	0	-0.036	-0.029	23.128	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.009	0.005	16.767	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	HIS	0	0.006	0.003	17.307	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.011	0.018	14.079	-0.039	-0.039	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.029	0.003	10.322	0.025	0.025	0.000	0.000	0.000	0.000
28	A	28	THR	0	0.059	0.027	14.182	0.018	0.018	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.058	0.023	16.849	0.021	0.021	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.037	-0.020	18.285	0.010	0.010	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.000	-0.013	16.022	0.026	0.026	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.933	0.984	20.529	0.121	0.121	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.890	-0.950	23.068	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.058	0.016	24.301	0.010	0.010	0.000	0.000	0.000	0.000
35	A	35	MET	0	-0.038	-0.005	25.375	0.008	0.008	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.034	0.015	20.769	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.028	0.005	18.479	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ASN	0	-0.008	-0.017	22.678	0.014	0.014	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.016	0.018	24.200	0.006	0.006	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.041	-0.023	18.429	0.003	0.003	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.007	0.019	22.973	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	HIS	0	0.035	0.054	25.526	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.925	0.965	24.463	0.066	0.066	0.000	0.000	0.000	0.000
44	A	44	HIS	0	-0.076	-0.046	21.867	0.004	0.004	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.854	0.903	27.020	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.013	0.009	29.865	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.844	-0.897	32.079	-0.017	-0.017	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.031	-0.009	29.562	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.045	-0.023	28.688	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.820	-0.897	32.848	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.019	-0.013	27.753	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.888	-0.947	32.747	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	53	LYS	1	0.793	0.904	35.502	0.033	0.033	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.045	0.003	30.025	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.942	0.950	33.216	0.047	0.047	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.968	0.986	28.223	0.096	0.096	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.003	0.005	30.291	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	-0.031	-0.009	32.585	0.002	0.002	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.046	0.033	27.802	0.002	0.002	0.000	0.000	0.000	0.000
60	A	60	HIS	0	0.076	0.043	28.750	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	61	TYR	0	0.000	0.008	30.341	0.002	0.002	0.000	0.000	0.000	0.000
62	A	62	ASN	0	-0.015	-0.034	28.346	0.008	0.008	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.003	0.009	23.769	0.001	0.001	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.016	0.015	26.894	0.008	0.008	0.000	0.000	0.000	0.000
65	A	65	ASN	0	-0.051	-0.019	29.352	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.025	0.010	25.054	0.004	0.004	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.012	-0.010	22.301	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ASN	0	0.029	0.002	26.093	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.003	0.011	29.106	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.016	0.003	24.382	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.871	-0.951	26.537	0.011	0.011	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.070	-0.045	27.648	0.005	0.005	0.000	0.000	0.000	0.000
73	A	73	HIS	0	-0.013	-0.001	30.160	0.004	0.004	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.066	-0.028	25.158	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	GLY	0	-0.002	0.023	26.192	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.074	-0.038	21.046	0.006	0.006	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.006	-0.009	22.410	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.893	0.956	22.377	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.062	-0.031	17.594	0.000	0.000	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.057	-0.019	17.984	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.804	-0.891	22.022	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	82	PRO	0	-0.050	-0.052	24.743	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.942	-0.970	26.366	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.886	-0.934	22.374	-0.047	-0.047	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.104	-0.059	19.799	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.062	-0.029	22.775	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	87	VAL	0	0.023	0.012	22.555	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.907	-0.956	23.947	-0.105	-0.105	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.073	-0.047	19.713	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.001	0.014	18.836	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.773	-0.879	14.867	-0.162	-0.162	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.869	-0.950	9.176	-0.746	-0.746	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.963	0.982	9.611	-0.168	-0.168	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.005	-0.018	11.658	0.050	0.050	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.021	0.019	14.863	0.021	0.021	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.038	-0.022	8.378	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.046	-0.025	12.032	0.058	0.058	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.042	0.031	13.126	0.019	0.019	0.000	0.000	0.000	0.000
99	A	99	VAL	0	0.046	0.010	13.926	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.069	-0.038	10.335	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.035	-0.004	13.553	0.024	0.024	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.029	-0.006	17.009	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.031	0.001	12.959	0.010	0.010	0.000	0.000	0.000	0.000
104	A	104	HIS	0	-0.038	-0.051	12.767	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.034	0.027	17.280	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.025	-0.012	20.354	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.092	-0.021	17.841	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.853	0.919	16.590	-0.091	-0.091	0.000	0.000	0.000	0.000
109	A	109	MET	-1	-0.921	-0.939	21.948	0.007	0.007	0.000	0.000	0.000	0.000

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