FMO DATABASE

FMODB ID: XYQG2

Calculation Name: 1JO8-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1JO8

Chain ID: A

ChEMBL ID:

UniProt ID: P15891

Base Structure: X-ray

Registration Date: 2018-03-01

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. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	60
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-341236.312896
FMO2-HF: Nuclear repulsion	316771.826159
FMO2-HF: Total energy	-24464.486737
FMO2-MP2: Total energy	-24534.99298

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:PRO)

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

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.
-364.838	-353.555	2.727	-5.442	-8.57	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.803 / q_NPA : 0.893

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	ALA	0	-0.001	0.014	3.222	-5.687	-2.397	0.028	-1.745	-1.573	-0.010
4	A	4	THR	0	0.036	0.011	5.713	1.484	1.484	0.000	0.000	0.000	0.000
5	A	5	ALA	0	-0.023	-0.004	9.386	-0.118	-0.118	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.870	-0.946	12.050	-19.562	-19.562	0.000	0.000	0.000	0.000
7	A	7	TYR	0	-0.069	-0.033	14.257	2.011	2.011	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.862	-0.933	15.733	-16.163	-16.163	0.000	0.000	0.000	0.000
9	A	9	TYR	0	-0.113	-0.082	15.560	0.163	0.163	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.922	-0.960	17.477	-14.090	-14.090	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.051	-0.022	18.996	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.064	-0.036	20.004	0.852	0.852	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.955	-0.976	20.632	-12.233	-12.233	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.960	-0.990	20.880	-13.277	-13.277	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.110	-0.050	17.492	-0.424	-0.424	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.793	-0.871	16.006	-17.574	-17.574	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.051	-0.013	11.184	0.426	0.426	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.009	-0.005	15.572	1.040	1.040	0.000	0.000	0.000	0.000
19	A	19	PHE	0	-0.089	-0.049	12.388	-0.757	-0.757	0.000	0.000	0.000	0.000
20	A	20	VAL	0	-0.028	-0.011	16.388	0.890	0.890	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.917	-0.961	15.826	-17.043	-17.043	0.000	0.000	0.000	0.000
22	A	22	ASN	0	-0.073	-0.062	13.973	0.208	0.208	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.800	-0.862	13.800	-19.482	-19.482	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.945	0.975	9.280	24.791	24.791	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.005	0.020	7.114	1.045	1.045	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.012	-0.037	5.464	-9.211	-9.211	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.086	-0.054	3.454	-2.854	-2.452	0.001	-0.077	-0.326	0.000
28	A	28	ILE	0	0.023	0.018	2.569	1.706	4.125	0.639	-0.978	-2.080	-0.008
29	A	29	GLU	-1	-0.972	-0.983	2.750	-48.774	-45.885	0.338	-1.710	-1.517	-0.021
30	A	30	PHE	0	-0.059	-0.031	2.462	-1.196	-0.237	1.169	-0.515	-1.614	-0.006
31	A	31	VAL	0	-0.064	-0.044	6.863	2.700	2.700	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.894	-0.949	10.239	-17.439	-17.439	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.953	-0.964	10.798	-22.594	-22.594	0.000	0.000	0.000	0.000
34	A	34	ASP	-1	-0.949	-0.979	11.862	-19.497	-19.497	0.000	0.000	0.000	0.000
35	A	35	TRP	0	-0.045	-0.007	12.293	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	36	TRP	0	-0.012	-0.012	5.864	-3.827	-3.827	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.013	0.006	7.921	2.987	2.987	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.001	-0.003	6.842	-6.424	-6.424	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.919	-0.974	7.995	-23.734	-23.734	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.013	0.012	9.431	-2.898	-2.898	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.909	-0.968	10.708	-23.508	-23.508	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.823	0.900	12.074	19.392	19.392	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.870	-0.926	15.122	-17.739	-17.739	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.007	0.017	13.530	0.951	0.951	0.000	0.000	0.000	0.000
45	A	45	SER	0	-0.115	-0.068	14.500	-0.198	-0.198	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.917	0.941	10.788	24.081	24.081	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.015	0.010	12.111	1.947	1.947	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.017	-0.024	11.627	-2.434	-2.434	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.008	0.005	6.689	0.708	0.708	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.030	0.025	11.631	-1.373	-1.373	0.000	0.000	0.000	0.000
51	A	51	SER	0	0.016	0.001	9.065	-0.115	-0.115	0.000	0.000	0.000	0.000
52	A	52	ASN	0	-0.017	-0.022	9.965	-0.985	-0.985	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.040	-0.013	12.148	1.420	1.420	0.000	0.000	0.000	0.000
54	A	54	VAL	0	-0.063	-0.020	6.945	-0.135	-0.135	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.101	0.069	8.548	-0.786	-0.786	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.093	-0.072	2.719	-6.985	-5.743	0.553	-0.409	-1.387	-0.005
57	A	57	GLY	0	-0.058	-0.026	4.333	3.453	3.535	-0.001	-0.008	-0.073	0.000
58	A	58	ASN	-1	-0.902	-0.941	5.930	-22.986	-22.986	0.000	0.000	0.000	0.000
59	A	400	SO4	-2	-2.000	-2.000	15.682	-36.231	-36.231	0.000	0.000	0.000	0.000
60	A	401	SO4	-2	-1.922	-1.951	10.504	-48.521	-48.521	0.000	0.000	0.000	0.000

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