FMO DATABASE

FMODB ID: P9M62

Calculation Name: 4YNX-A-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YNX

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACX9

Base Structure: X-ray

Registration Date: 2019-02-15

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	66
LigandCharge	SO4=-2
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-190933.318253
FMO2-HF: Nuclear repulsion	172986.164228
FMO2-HF: Total energy	-17947.154025
FMO2-MP2: Total energy	-17999.006415

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:23:ACE)

Summations of interaction energy for fragment #1(A:23: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.
0.833	1.515	-0.008	-0.341	-0.334	0

Interaction energy analysis for fragmet #1(A:23:ACE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.013 / 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

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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].
3	A	25	ILE	0	-0.003	0.001	3.838	0.279	0.961	-0.008	-0.341	-0.334
4	A	26	ARG	1	0.904	0.958	7.001	0.465	0.465	0.000	0.000	0.000
5	A	27	ARG	1	0.947	0.974	7.676	0.610	0.610	0.000	0.000	0.000
6	A	28	ILE	0	0.035	0.018	11.511	0.072	0.072	0.000	0.000	0.000
7	A	29	SER	0	0.015	0.026	14.840	-0.010	-0.010	0.000	0.000	0.000
8	A	30	SER	0	0.104	0.026	18.214	0.011	0.011	0.000	0.000	0.000
9	A	31	GLN	0	-0.040	-0.024	20.956	0.010	0.010	0.000	0.000	0.000
10	A	32	THR	0	0.048	0.023	18.644	0.016	0.016	0.000	0.000	0.000
11	A	33	LEU	0	-0.005	0.016	17.919	0.005	0.005	0.000	0.000	0.000
12	A	34	LEU	0	-0.063	-0.017	21.762	0.006	0.006	0.000	0.000	0.000
13	A	35	GLY	0	0.108	0.077	25.281	0.008	0.008	0.000	0.000	0.000
14	A	36	PRO	0	-0.036	-0.033	27.419	-0.003	-0.003	0.000	0.000	0.000
15	A	37	ASP	-1	-0.898	-0.949	30.636	-0.072	-0.072	0.000	0.000	0.000
16	A	38	GLY	0	-0.058	-0.036	28.528	-0.001	-0.001	0.000	0.000	0.000
17	A	39	LYS	1	0.904	0.942	28.211	0.066	0.066	0.000	0.000	0.000
18	A	40	LEU	0	0.048	0.028	21.915	0.002	0.002	0.000	0.000	0.000
19	A	41	ILE	0	0.003	0.007	26.267	-0.008	-0.008	0.000	0.000	0.000
20	A	42	ILE	0	-0.054	-0.031	21.632	-0.005	-0.005	0.000	0.000	0.000
21	A	43	ASP	-1	-0.802	-0.886	24.950	-0.085	-0.085	0.000	0.000	0.000
22	A	44	HIS	0	-0.083	-0.046	21.591	-0.013	-0.013	0.000	0.000	0.000
23	A	45	ASP	-1	-0.968	-0.988	25.223	-0.100	-0.100	0.000	0.000	0.000
24	A	46	GLY	0	0.004	0.005	27.165	0.005	0.005	0.000	0.000	0.000
25	A	47	GLN	0	-0.042	-0.002	29.093	0.012	0.012	0.000	0.000	0.000
26	A	48	GLU	-1	-0.843	-0.927	28.532	-0.082	-0.082	0.000	0.000	0.000
27	A	49	TYR	0	-0.048	-0.015	25.848	-0.003	-0.003	0.000	0.000	0.000
28	A	50	LEU	0	0.030	0.022	27.629	0.002	0.002	0.000	0.000	0.000
29	A	51	LEU	0	-0.024	-0.009	21.579	-0.008	-0.008	0.000	0.000	0.000
30	A	52	ARG	1	0.922	0.952	25.782	0.105	0.105	0.000	0.000	0.000
31	A	53	LYS	1	1.016	1.017	26.872	0.077	0.077	0.000	0.000	0.000
32	A	54	THR	0	-0.040	-0.017	28.171	0.010	0.010	0.000	0.000	0.000
33	A	55	GLN	0	0.078	0.027	31.293	-0.002	-0.002	0.000	0.000	0.000
34	A	56	ALA	0	-0.008	0.010	32.419	0.003	0.003	0.000	0.000	0.000
35	A	57	GLY	0	0.031	0.037	29.586	-0.002	-0.002	0.000	0.000	0.000
36	A	58	LYS	1	0.925	0.986	26.789	0.100	0.100	0.000	0.000	0.000
37	A	59	LEU	0	0.047	0.025	21.174	0.007	0.007	0.000	0.000	0.000
38	A	60	LEU	0	-0.044	-0.021	25.286	-0.004	-0.004	0.000	0.000	0.000
39	A	61	LEU	0	0.038	0.022	22.888	0.004	0.004	0.000	0.000	0.000
40	A	62	THR	0	-0.077	-0.039	26.206	0.004	0.004	0.000	0.000	0.000
41	A	63	LYS	0	0.209	0.137	28.798	0.005	0.005	0.000	0.000	0.000
42	A	101	SO4	-2	-1.799	-1.894	8.464	-0.686	-0.686	0.000	0.000	0.000
43	A	201	HOH	0	-0.060	-0.052	34.276	0.002	0.002	0.000	0.000	0.000
44	A	202	HOH	0	-0.033	-0.038	31.184	-0.001	-0.001	0.000	0.000	0.000
45	A	203	HOH	0	-0.051	-0.044	31.782	0.001	0.001	0.000	0.000	0.000
46	A	204	HOH	0	-0.066	-0.049	26.842	-0.002	-0.002	0.000	0.000	0.000
47	A	205	HOH	0	-0.022	-0.027	10.563	0.003	0.003	0.000	0.000	0.000
48	A	206	HOH	0	-0.027	-0.027	31.421	0.001	0.001	0.000	0.000	0.000
49	A	207	HOH	0	-0.023	-0.015	25.618	0.001	0.001	0.000	0.000	0.000
50	A	208	HOH	0	0.020	0.022	28.223	0.002	0.002	0.000	0.000	0.000
51	A	209	HOH	0	-0.055	-0.035	23.619	0.004	0.004	0.000	0.000	0.000
52	A	210	HOH	0	-0.038	-0.025	26.501	0.001	0.001	0.000	0.000	0.000
53	A	211	HOH	0	-0.029	-0.022	26.516	0.005	0.005	0.000	0.000	0.000
54	A	212	HOH	0	-0.023	-0.022	21.372	0.000	0.000	0.000	0.000	0.000
55	A	213	HOH	0	-0.018	-0.016	30.679	-0.001	-0.001	0.000	0.000	0.000
56	A	214	HOH	0	-0.002	-0.001	25.641	-0.003	-0.003	0.000	0.000	0.000
57	A	215	HOH	0	-0.031	-0.021	29.049	0.004	0.004	0.000	0.000	0.000
58	A	216	HOH	0	0.004	-0.011	27.958	-0.002	-0.002	0.000	0.000	0.000
59	A	217	HOH	0	-0.049	-0.024	34.453	0.002	0.002	0.000	0.000	0.000
60	A	218	HOH	0	-0.032	-0.028	29.603	0.001	0.001	0.000	0.000	0.000
61	A	219	HOH	0	0.044	0.026	31.038	0.000	0.000	0.000	0.000	0.000
62	A	220	HOH	0	-0.014	-0.011	24.307	0.005	0.005	0.000	0.000	0.000
63	A	221	HOH	0	0.014	0.019	28.868	0.004	0.004	0.000	0.000	0.000
64	A	222	HOH	0	-0.029	-0.016	34.373	0.000	0.000	0.000	0.000	0.000
65	A	223	HOH	0	0.024	0.014	25.246	0.001	0.001	0.000	0.000	0.000
66	A	224	HOH	0	0.029	0.016	23.233	0.005	0.005	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:23:ACE)