FMO DATABASE

FMODB ID: P89KY

Calculation Name: 1JY2-P-Xray18

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JY2

Chain ID: P

ChEMBL ID:

UniProt ID: P02672

Base Structure: X-ray

Registration Date: 2018-06-04

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	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	82
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-204836.524851
FMO2-HF: Nuclear repulsion	183322.123235
FMO2-HF: Total energy	-21514.401616
FMO2-MP2: Total energy	-21572.993517

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(P:4:ACE)

Summations of interaction energy for fragment #1(P:4: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.
-0.054	-0.989	4.411	-1.7	-1.777	-0.014

Interaction energy analysis for fragmet #1(P:4:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.012

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	P	6	ASP	-1	-0.798	-0.845	3.862	0.158	1.489	-0.013	-0.588	-0.730	-0.001
4	P	7	ASN	0	0.053	0.028	4.207	-0.211	-0.176	-0.001	-0.022	-0.011	0.000
5	P	8	CYS	0	-0.002	-0.003	6.600	0.112	0.112	0.000	0.000	0.000	0.000
6	P	9	CYS	0	-0.029	-0.001	8.226	0.128	0.128	0.000	0.000	0.000	0.000
7	P	10	ILE	0	0.009	-0.001	9.927	0.079	0.079	0.000	0.000	0.000	0.000
8	P	11	LEU	0	-0.037	-0.009	13.219	0.025	0.025	0.000	0.000	0.000	0.000
9	P	12	ASP	-1	-0.742	-0.842	16.655	-0.081	-0.081	0.000	0.000	0.000	0.000
10	P	13	GLU	-1	-0.942	-0.976	16.037	-0.104	-0.104	0.000	0.000	0.000	0.000
11	P	14	ARG	1	0.752	0.849	16.980	0.095	0.095	0.000	0.000	0.000	0.000
12	P	15	PHE	0	-0.045	-0.022	17.833	0.020	0.020	0.000	0.000	0.000	0.000
13	P	16	GLY	0	0.071	0.066	13.489	-0.003	-0.003	0.000	0.000	0.000	0.000
14	P	17	SER	0	-0.027	-0.046	9.941	-0.046	-0.046	0.000	0.000	0.000	0.000
15	P	18	TYR	0	-0.001	-0.007	11.916	0.042	0.042	0.000	0.000	0.000	0.000
16	P	19	CYS	0	-0.002	0.005	12.934	-0.117	-0.117	0.000	0.000	0.000	0.000
17	P	20	PRO	0	0.017	0.021	14.762	0.041	0.041	0.000	0.000	0.000	0.000
18	P	21	THR	0	0.061	0.009	17.742	0.005	0.005	0.000	0.000	0.000	0.000
19	P	22	THR	0	0.032	-0.009	20.057	-0.008	-0.008	0.000	0.000	0.000	0.000
20	P	23	CYS	0	-0.003	0.011	21.634	0.010	0.010	0.000	0.000	0.000	0.000
21	P	24	GLY	0	0.067	0.046	22.012	0.003	0.003	0.000	0.000	0.000	0.000
22	P	25	ILE	0	-0.019	-0.011	17.176	-0.003	-0.003	0.000	0.000	0.000	0.000
23	P	26	ALA	0	0.000	0.001	21.217	0.006	0.006	0.000	0.000	0.000	0.000
24	P	27	ASP	-1	-0.766	-0.879	24.811	-0.104	-0.104	0.000	0.000	0.000	0.000
25	P	28	PHE	0	-0.024	-0.012	21.222	0.003	0.003	0.000	0.000	0.000	0.000
26	P	29	LEU	0	-0.003	-0.013	22.981	0.005	0.005	0.000	0.000	0.000	0.000
27	P	30	ASN	0	-0.015	0.006	24.534	0.013	0.013	0.000	0.000	0.000	0.000
28	P	31	ASN	0	0.059	0.050	26.964	0.015	0.015	0.000	0.000	0.000	0.000
29	P	32	TYR	0	-0.016	0.014	23.429	0.005	0.005	0.000	0.000	0.000	0.000
30	P	33	GLN	0	0.048	0.025	26.365	0.005	0.005	0.000	0.000	0.000	0.000
31	P	34	THR	0	0.011	0.000	28.309	0.005	0.005	0.000	0.000	0.000	0.000
32	P	35	SER	0	-0.003	0.018	28.894	0.008	0.008	0.000	0.000	0.000	0.000
33	P	36	VAL	0	0.052	0.012	26.535	0.004	0.004	0.000	0.000	0.000	0.000
34	P	37	ASP	-1	-0.828	-0.907	29.944	-0.048	-0.048	0.000	0.000	0.000	0.000
35	P	38	LYS	1	0.915	0.958	32.629	0.065	0.065	0.000	0.000	0.000	0.000
36	P	39	ASP	-1	-0.797	-0.873	31.683	-0.071	-0.071	0.000	0.000	0.000	0.000
37	P	40	LEU	0	0.000	0.003	30.314	0.003	0.003	0.000	0.000	0.000	0.000
38	P	41	ARG	1	0.890	0.935	34.318	0.054	0.054	0.000	0.000	0.000	0.000
39	P	42	THR	0	-0.058	-0.024	37.399	0.004	0.004	0.000	0.000	0.000	0.000
40	P	43	LEU	0	0.009	-0.002	34.325	0.003	0.003	0.000	0.000	0.000	0.000
41	P	44	GLU	-1	-0.864	-0.927	35.814	-0.038	-0.038	0.000	0.000	0.000	0.000
42	P	45	GLY	0	-0.027	-0.002	39.537	0.003	0.003	0.000	0.000	0.000	0.000
43	P	46	ILE	0	-0.123	-0.056	40.813	0.002	0.002	0.000	0.000	0.000	0.000
44	P	47	LEU	0	-0.082	-0.047	39.043	0.002	0.002	0.000	0.000	0.000	0.000
45	P	48	TYR	-1	-0.941	-0.956	37.303	-0.022	-0.022	0.000	0.000	0.000	0.000
46	N	90	HOH	0	-0.043	-0.028	25.972	-0.005	-0.005	0.000	0.000	0.000	0.000
47	N	119	HOH	0	-0.035	-0.015	28.755	-0.002	-0.002	0.000	0.000	0.000	0.000
48	N	124	HOH	0	0.011	0.003	28.664	0.000	0.000	0.000	0.000	0.000	0.000
49	P	50	HOH	0	-0.015	-0.024	22.802	0.002	0.002	0.000	0.000	0.000	0.000
50	P	52	HOH	0	-0.039	-0.026	34.950	0.001	0.001	0.000	0.000	0.000	0.000
51	P	53	HOH	0	-0.062	-0.043	14.225	0.009	0.009	0.000	0.000	0.000	0.000
52	P	54	HOH	0	-0.034	-0.026	41.886	0.000	0.000	0.000	0.000	0.000	0.000
53	P	55	HOH	0	-0.058	-0.037	33.021	0.001	0.001	0.000	0.000	0.000	0.000
54	P	56	HOH	0	-0.043	-0.029	35.058	0.001	0.001	0.000	0.000	0.000	0.000
55	P	57	HOH	0	0.026	0.022	9.939	-0.001	-0.001	0.000	0.000	0.000	0.000
56	P	58	HOH	0	0.035	0.030	24.866	-0.004	-0.004	0.000	0.000	0.000	0.000
57	P	60	HOH	0	-0.025	-0.010	8.960	0.050	0.050	0.000	0.000	0.000	0.000
58	P	61	HOH	0	-0.054	-0.038	29.382	-0.002	-0.002	0.000	0.000	0.000	0.000
59	P	63	HOH	0	0.013	0.005	10.283	0.005	0.005	0.000	0.000	0.000	0.000
60	P	67	HOH	0	-0.039	-0.034	10.929	0.022	0.022	0.000	0.000	0.000	0.000
61	P	68	HOH	0	-0.005	-0.003	8.255	0.039	0.039	0.000	0.000	0.000	0.000
62	P	69	HOH	0	-0.048	-0.044	6.626	-0.050	-0.050	0.000	0.000	0.000	0.000
63	P	70	HOH	0	-0.060	-0.037	34.007	0.002	0.002	0.000	0.000	0.000	0.000
64	P	72	HOH	0	-0.049	-0.023	47.269	0.000	0.000	0.000	0.000	0.000	0.000
65	P	73	HOH	0	-0.024	-0.006	34.378	0.001	0.001	0.000	0.000	0.000	0.000
66	P	75	HOH	0	-0.043	-0.029	30.929	0.000	0.000	0.000	0.000	0.000	0.000
67	P	79	HOH	0	0.030	0.016	35.786	0.002	0.002	0.000	0.000	0.000	0.000
68	P	82	HOH	0	-0.026	-0.017	7.615	0.091	0.091	0.000	0.000	0.000	0.000
69	P	83	HOH	0	0.019	0.005	4.288	-0.292	-0.283	-0.001	-0.004	-0.005	0.000
70	P	84	HOH	0	-0.045	-0.042	28.433	0.003	0.003	0.000	0.000	0.000	0.000
71	P	86	HOH	0	-0.042	-0.022	30.163	0.002	0.002	0.000	0.000	0.000	0.000
72	P	91	HOH	0	-0.035	-0.021	31.441	0.002	0.002	0.000	0.000	0.000	0.000
73	P	93	HOH	0	0.018	0.015	35.949	0.002	0.002	0.000	0.000	0.000	0.000
74	P	94	HOH	0	0.036	0.028	26.924	-0.001	-0.001	0.000	0.000	0.000	0.000
75	P	95	HOH	0	0.023	0.023	11.473	-0.022	-0.022	0.000	0.000	0.000	0.000
76	P	98	HOH	0	0.002	-0.004	2.396	-0.124	-2.434	4.426	-1.086	-1.031	-0.013
77	P	100	HOH	0	-0.046	-0.041	22.318	0.002	0.002	0.000	0.000	0.000	0.000
78	P	101	HOH	0	-0.028	-0.020	33.148	0.000	0.000	0.000	0.000	0.000	0.000
79	P	103	HOH	0	-0.038	-0.031	4.839	0.151	0.151	0.000	0.000	0.000	0.000
80	R	121	HOH	0	0.022	0.023	26.348	-0.003	-0.003	0.000	0.000	0.000	0.000
81	S	53	HOH	0	-0.032	-0.020	23.341	-0.003	-0.003	0.000	0.000	0.000	0.000
82	S	56	HOH	0	-0.031	-0.022	16.825	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(P:4:ACE)