FMO DATABASE

FMODB ID: P2L4R

Calculation Name: 1JEK-B-Xray30

Preferred Name:

Target Type:

Ligand Name: amino group

ligand 3-letter code: NH2

PDB ID: 1JEK

Chain ID: B

ChEMBL ID:

UniProt ID: P35954

Base Structure: X-ray

Registration Date: 2018-09-06

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	67
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-157924.69446
FMO2-HF: Nuclear repulsion	141270.912119
FMO2-HF: Total energy	-16653.782342
FMO2-MP2: Total energy	-16702.583871

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(B:627:ACE)

Summations of interaction energy for fragment #1(B:627: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.
-1.502	1.669	0.642	-1.737	-2.075	-0.006

Interaction energy analysis for fragmet #1(B:627:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : -0.005

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	B	629	GLN	0	-0.007	0.000	3.747	-0.080	1.269	-0.001	-0.562	-0.787	-0.001
4	B	630	GLN	0	0.007	0.077	3.342	0.372	0.754	0.030	-0.109	-0.303	0.000
5	B	631	TRP	0	0.002	0.003	4.427	0.702	0.890	-0.001	-0.057	-0.129	0.000
6	B	632	GLU	-1	-0.831	-0.930	6.195	-0.322	-0.322	0.000	0.000	0.000	0.000
7	B	633	GLU	-1	-0.847	-0.914	8.256	-0.325	-0.325	0.000	0.000	0.000	0.000
8	B	634	GLU	-1	-0.837	-0.930	7.510	-0.669	-0.669	0.000	0.000	0.000	0.000
9	B	635	ILE	0	-0.045	-0.015	10.273	0.179	0.179	0.000	0.000	0.000	0.000
10	B	636	GLU	-1	-0.867	-0.921	12.312	-0.390	-0.390	0.000	0.000	0.000	0.000
11	B	637	GLN	0	-0.045	-0.016	12.289	0.041	0.041	0.000	0.000	0.000	0.000
12	B	638	HIS	0	0.029	0.023	12.756	0.114	0.114	0.000	0.000	0.000	0.000
13	B	639	GLU	-1	-0.918	-0.954	16.288	-0.313	-0.313	0.000	0.000	0.000	0.000
14	B	640	GLY	0	0.050	0.034	18.083	0.041	0.041	0.000	0.000	0.000	0.000
15	B	641	ASN	0	-0.038	-0.019	19.253	0.033	0.033	0.000	0.000	0.000	0.000
16	B	642	LEU	0	0.043	0.021	20.359	0.026	0.026	0.000	0.000	0.000	0.000
17	B	643	SER	0	-0.008	0.001	22.189	0.026	0.026	0.000	0.000	0.000	0.000
18	B	644	LEU	0	0.006	0.012	23.961	0.020	0.020	0.000	0.000	0.000	0.000
19	B	645	LEU	0	0.034	0.013	23.491	0.016	0.016	0.000	0.000	0.000	0.000
20	B	646	LEU	0	0.025	0.015	25.142	0.013	0.013	0.000	0.000	0.000	0.000
21	B	647	ARG	1	0.889	0.943	28.147	0.103	0.103	0.000	0.000	0.000	0.000
22	B	648	GLU	-1	-0.758	-0.857	29.796	-0.071	-0.071	0.000	0.000	0.000	0.000
23	B	649	ALA	0	0.006	0.005	30.695	0.007	0.007	0.000	0.000	0.000	0.000
24	B	650	ALA	0	0.021	0.016	32.223	0.006	0.006	0.000	0.000	0.000	0.000
25	B	651	LEU	0	-0.044	-0.020	34.218	0.007	0.007	0.000	0.000	0.000	0.000
26	B	652	GLN	0	0.034	0.025	34.358	0.008	0.008	0.000	0.000	0.000	0.000
27	B	653	VAL	0	-0.002	0.001	35.496	0.005	0.005	0.000	0.000	0.000	0.000
28	B	654	HIS	0	-0.006	0.003	38.126	0.004	0.004	0.000	0.000	0.000	0.000
29	B	655	ILE	0	-0.030	-0.021	39.542	0.004	0.004	0.000	0.000	0.000	0.000
30	B	656	ALA	0	0.066	0.045	41.124	0.003	0.003	0.000	0.000	0.000	0.000
31	B	657	GLN	0	0.020	0.009	41.023	0.000	0.000	0.000	0.000	0.000	0.000
32	B	658	ARG	1	0.839	0.921	44.140	0.046	0.046	0.000	0.000	0.000	0.000
33	B	659	ASP	-1	-0.853	-0.901	45.738	-0.041	-0.041	0.000	0.000	0.000	0.000
34	B	660	ALA	0	-0.009	-0.003	46.842	0.002	0.002	0.000	0.000	0.000	0.000
35	B	661	ARG	1	0.858	0.956	48.547	0.041	0.041	0.000	0.000	0.000	0.000
36	B	0	NME	0	0.001	-0.005	50.447	0.001	0.001	0.000	0.000	0.000	0.000
37	A	2	HOH	0	-0.068	-0.064	17.450	0.010	0.010	0.000	0.000	0.000	0.000
38	A	16	HOH	0	-0.022	-0.013	39.723	0.000	0.000	0.000	0.000	0.000	0.000
39	B	3	HOH	0	-0.044	-0.034	36.580	-0.002	-0.002	0.000	0.000	0.000	0.000
40	B	10	HOH	0	-0.027	-0.019	29.206	-0.001	-0.001	0.000	0.000	0.000	0.000
41	B	11	HOH	0	0.000	0.007	3.309	-0.948	-0.698	0.034	-0.172	-0.111	-0.001
42	B	19	HOH	0	-0.045	-0.043	34.856	-0.001	-0.001	0.000	0.000	0.000	0.000
43	B	21	HOH	0	-0.011	-0.001	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
44	B	29	HOH	0	-0.037	-0.020	27.352	-0.002	-0.002	0.000	0.000	0.000	0.000
45	B	30	HOH	0	0.025	0.015	10.503	0.030	0.030	0.000	0.000	0.000	0.000
46	B	38	HOH	0	0.005	0.007	22.822	0.002	0.002	0.000	0.000	0.000	0.000
47	B	43	HOH	0	-0.050	-0.025	13.014	0.029	0.029	0.000	0.000	0.000	0.000
48	B	47	HOH	0	-0.034	-0.025	2.645	0.558	1.115	0.321	-0.444	-0.434	-0.002
49	B	51	HOH	0	-0.043	-0.031	31.185	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	54	HOH	0	-0.011	0.006	19.415	-0.005	-0.005	0.000	0.000	0.000	0.000
51	B	55	HOH	0	0.051	0.059	29.009	0.002	0.002	0.000	0.000	0.000	0.000
52	B	56	HOH	0	-0.027	-0.020	45.379	0.000	0.000	0.000	0.000	0.000	0.000
53	B	69	HOH	0	0.036	0.027	3.133	-0.881	-0.436	0.259	-0.393	-0.311	-0.002
54	B	79	HOH	0	-0.032	-0.017	44.919	0.000	0.000	0.000	0.000	0.000	0.000
55	B	81	HOH	0	-0.042	-0.025	18.091	0.011	0.011	0.000	0.000	0.000	0.000
56	B	93	HOH	0	-0.036	-0.029	9.761	-0.029	-0.029	0.000	0.000	0.000	0.000
57	B	95	HOH	0	-0.010	-0.008	33.715	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	98	HOH	0	0.028	0.018	48.825	0.000	0.000	0.000	0.000	0.000	0.000
59	B	104	HOH	0	-0.086	-0.106	7.868	0.051	0.051	0.000	0.000	0.000	0.000
60	B	109	HOH	0	-0.042	-0.038	31.047	0.000	0.000	0.000	0.000	0.000	0.000
61	B	110	HOH	0	0.036	0.029	31.193	0.002	0.002	0.000	0.000	0.000	0.000
62	B	111	HOH	0	-0.041	-0.031	17.702	0.016	0.016	0.000	0.000	0.000	0.000
63	B	115	HOH	0	-0.070	-0.052	34.393	0.001	0.001	0.000	0.000	0.000	0.000
64	B	125	HOH	0	-0.044	-0.025	10.323	0.048	0.048	0.000	0.000	0.000	0.000
65	B	127	HOH	0	-0.017	-0.031	28.891	0.002	0.002	0.000	0.000	0.000	0.000
66	B	144	HOH	0	-0.055	-0.042	23.027	0.002	0.002	0.000	0.000	0.000	0.000
67	B	146	HOH	0	-0.067	-0.061	45.317	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:627:ACE)