FMO DATABASE

FMODB ID: X6GZZ

Calculation Name: 1JEK-A-Xray30

Preferred Name:

Target Type:

Ligand Name: amino group

ligand 3-letter code: NH2

PDB ID: 1JEK

Chain ID: A

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	79
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-170147.032878
FMO2-HF: Nuclear repulsion	152093.622598
FMO2-HF: Total energy	-18053.41028
FMO2-MP2: Total energy	-18105.162046

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:545:ACE)

Summations of interaction energy for fragment #1(A:545: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.
1.654	3.523	0.696	-1.163	-1.402	-0.006

Interaction energy analysis for fragmet #1(A:545:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.054 / q_NPA : 0.017

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	547	SER	0	0.040	0.020	3.786	0.347	1.324	-0.001	-0.396	-0.580	0.000
4	A	548	LEU	0	0.066	0.038	3.452	0.476	0.801	0.016	-0.088	-0.253	0.000
5	A	549	ALA	0	0.038	0.023	4.062	0.817	1.011	-0.001	-0.091	-0.102	0.000
6	A	550	ASN	0	0.039	0.007	5.858	0.527	0.527	0.000	0.000	0.000	0.000
7	A	551	ALA	0	0.004	0.005	7.954	0.284	0.284	0.000	0.000	0.000	0.000
8	A	552	THR	0	-0.001	0.001	7.636	0.259	0.259	0.000	0.000	0.000	0.000
9	A	553	ALA	0	0.032	0.030	9.958	0.131	0.131	0.000	0.000	0.000	0.000
10	A	554	ALA	0	0.038	0.024	11.953	0.103	0.103	0.000	0.000	0.000	0.000
11	A	555	GLN	0	0.044	0.048	12.798	0.066	0.066	0.000	0.000	0.000	0.000
12	A	556	GLN	0	-0.008	0.001	14.099	0.045	0.045	0.000	0.000	0.000	0.000
13	A	557	GLU	-1	-0.762	-0.799	15.922	-0.271	-0.271	0.000	0.000	0.000	0.000
14	A	558	VAL	0	-0.021	0.000	17.813	0.036	0.036	0.000	0.000	0.000	0.000
15	A	559	LEU	0	-0.008	0.001	16.966	0.030	0.030	0.000	0.000	0.000	0.000
16	A	560	GLU	-1	-0.824	-0.905	19.756	-0.151	-0.151	0.000	0.000	0.000	0.000
17	A	561	ALA	0	0.022	0.011	22.142	0.019	0.019	0.000	0.000	0.000	0.000
18	A	562	SER	0	0.000	0.011	23.303	0.018	0.018	0.000	0.000	0.000	0.000
19	A	563	TYR	0	0.006	0.009	24.504	0.017	0.017	0.000	0.000	0.000	0.000
20	A	564	ALA	0	0.042	0.030	26.379	0.010	0.010	0.000	0.000	0.000	0.000
21	A	565	MET	0	0.005	-0.003	27.956	0.007	0.007	0.000	0.000	0.000	0.000
22	A	566	VAL	0	0.018	0.004	28.335	0.009	0.009	0.000	0.000	0.000	0.000
23	A	567	GLN	0	0.053	0.042	30.184	0.002	0.002	0.000	0.000	0.000	0.000
24	A	568	HIS	0	0.024	0.025	32.392	0.006	0.006	0.000	0.000	0.000	0.000
25	A	569	ILE	0	0.028	0.010	32.359	0.005	0.005	0.000	0.000	0.000	0.000
26	A	570	ALA	0	-0.012	-0.002	34.838	0.005	0.005	0.000	0.000	0.000	0.000
27	A	571	LYS	1	0.938	0.968	36.662	0.057	0.057	0.000	0.000	0.000	0.000
28	A	572	GLY	0	-0.001	-0.002	38.316	0.003	0.003	0.000	0.000	0.000	0.000
29	A	573	ILE	0	0.021	0.012	37.871	0.003	0.003	0.000	0.000	0.000	0.000
30	A	574	ARG	1	0.960	0.999	37.582	0.046	0.046	0.000	0.000	0.000	0.000
31	A	575	ILE	0	-0.027	-0.003	41.885	0.002	0.002	0.000	0.000	0.000	0.000
32	A	576	LEU	0	0.012	-0.007	44.151	0.002	0.002	0.000	0.000	0.000	0.000
33	A	577	GLU	-1	-0.812	-0.879	45.289	-0.026	-0.026	0.000	0.000	0.000	0.000
34	A	578	ALA	0	0.044	0.040	47.110	0.002	0.002	0.000	0.000	0.000	0.000
35	A	579	ARG	1	0.881	0.945	47.622	0.034	0.034	0.000	0.000	0.000	0.000
36	A	580	VAL	0	0.031	0.017	48.886	0.001	0.001	0.000	0.000	0.000	0.000
37	A	581	ALA	0	0.075	0.055	51.172	0.001	0.001	0.000	0.000	0.000	0.000
38	A	582	ARG	1	0.873	0.930	53.088	0.026	0.026	0.000	0.000	0.000	0.000
39	A	583	VAL	0	-0.073	-0.018	54.624	0.001	0.001	0.000	0.000	0.000	0.000
40	A	584	GLU	-1	-0.830	-0.889	53.387	-0.021	-0.021	0.000	0.000	0.000	0.000
41	A	585	ALA	0	-0.018	0.007	57.123	0.001	0.001	0.000	0.000	0.000	0.000
42	A	0	NME	0	-0.023	-0.006	59.291	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1	HOH	0	0.016	0.025	9.355	0.035	0.035	0.000	0.000	0.000	0.000
44	A	2	HOH	0	-0.040	-0.030	27.042	0.000	0.000	0.000	0.000	0.000	0.000
45	A	4	HOH	0	-0.102	-0.115	11.420	0.014	0.014	0.000	0.000	0.000	0.000
46	A	5	HOH	0	-0.029	-0.031	53.718	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	6	HOH	0	-0.039	-0.023	22.969	0.002	0.002	0.000	0.000	0.000	0.000
48	A	7	HOH	0	-0.029	-0.025	52.094	0.000	0.000	0.000	0.000	0.000	0.000
49	A	8	HOH	0	-0.029	-0.024	47.843	0.000	0.000	0.000	0.000	0.000	0.000
50	A	13	HOH	0	-0.022	-0.012	46.064	0.000	0.000	0.000	0.000	0.000	0.000
51	A	14	HOH	0	-0.010	-0.003	17.198	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	15	HOH	0	-0.063	-0.049	55.349	0.000	0.000	0.000	0.000	0.000	0.000
53	A	16	HOH	0	-0.031	-0.026	8.355	0.021	0.021	0.000	0.000	0.000	0.000
54	A	18	HOH	0	-0.041	-0.040	21.365	0.006	0.006	0.000	0.000	0.000	0.000
55	A	22	HOH	0	-0.029	-0.023	14.996	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	25	HOH	0	-0.015	-0.012	8.820	-0.029	-0.029	0.000	0.000	0.000	0.000
57	A	27	HOH	0	0.003	-0.001	25.314	0.004	0.004	0.000	0.000	0.000	0.000
58	A	32	HOH	0	-0.054	-0.039	49.114	0.000	0.000	0.000	0.000	0.000	0.000
59	A	35	HOH	0	-0.039	-0.023	59.374	0.000	0.000	0.000	0.000	0.000	0.000
60	A	36	HOH	0	-0.036	-0.026	34.716	0.002	0.002	0.000	0.000	0.000	0.000
61	A	37	HOH	0	-0.038	-0.019	18.457	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	48	HOH	0	-0.047	-0.036	58.524	0.000	0.000	0.000	0.000	0.000	0.000
63	A	50	HOH	0	0.010	0.006	20.576	0.005	0.005	0.000	0.000	0.000	0.000
64	A	52	HOH	0	-0.052	-0.045	27.654	0.001	0.001	0.000	0.000	0.000	0.000
65	A	61	HOH	0	-0.036	-0.024	31.590	0.002	0.002	0.000	0.000	0.000	0.000
66	A	65	HOH	0	-0.026	-0.021	35.370	0.002	0.002	0.000	0.000	0.000	0.000
67	A	72	HOH	0	-0.038	-0.024	59.594	0.000	0.000	0.000	0.000	0.000	0.000
68	A	94	HOH	0	-0.015	-0.012	19.866	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	97	HOH	0	0.023	0.009	52.193	0.000	0.000	0.000	0.000	0.000	0.000
70	A	99	HOH	0	0.058	0.047	56.472	0.000	0.000	0.000	0.000	0.000	0.000
71	A	101	HOH	0	-0.068	-0.076	19.458	0.010	0.010	0.000	0.000	0.000	0.000
72	A	107	HOH	0	-0.038	-0.041	44.577	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	108	HOH	0	-0.029	-0.035	53.186	0.000	0.000	0.000	0.000	0.000	0.000
74	A	119	HOH	0	0.003	-0.002	2.820	-1.238	-0.865	0.682	-0.588	-0.467	-0.006
75	A	128	HOH	0	0.024	0.015	9.586	-0.088	-0.088	0.000	0.000	0.000	0.000
76	A	132	HOH	0	-0.040	-0.045	6.827	0.043	0.043	0.000	0.000	0.000	0.000
77	A	138	HOH	0	-0.015	-0.019	14.582	-0.028	-0.028	0.000	0.000	0.000	0.000
78	B	10	HOH	0	-0.057	-0.039	16.963	0.010	0.010	0.000	0.000	0.000	0.000
79	B	19	HOH	0	-0.050	-0.035	12.090	-0.013	-0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:545:ACE)