FMO DATABASE

FMODB ID: XN25Q

Calculation Name: 4LX3-B-Xray40

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LX3

Chain ID: B

ChEMBL ID:

UniProt ID: B2J066

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	77
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-159942.208464
FMO2-HF: Nuclear repulsion	142470.352744
FMO2-HF: Total energy	-17471.85572
FMO2-MP2: Total energy	-17521.695663

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:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
0.375	2.45	0.044	-0.858	-1.261	0.002

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.031 / q_NPA : 0.006

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	3	LYS	1	0.928	0.976	3.276	0.521	2.075	-0.002	-0.621	-0.931	0.002
4	B	4	ILE	0	0.055	0.028	5.364	-0.509	-0.475	-0.001	-0.003	-0.030	0.000
5	B	5	ALA	0	0.006	0.015	9.058	-0.118	-0.118	0.000	0.000	0.000	0.000
6	B	6	THR	0	0.010	-0.006	10.877	-0.040	-0.040	0.000	0.000	0.000	0.000
7	B	7	ARG	1	0.952	0.973	14.296	-0.158	-0.158	0.000	0.000	0.000	0.000
8	B	8	LYS	1	0.949	0.980	16.608	-0.150	-0.150	0.000	0.000	0.000	0.000
9	B	9	TYR	0	0.018	0.025	20.209	0.014	0.014	0.000	0.000	0.000	0.000
10	B	10	LEU	0	0.046	0.010	22.532	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	11	GLY	0	0.015	0.021	25.364	-0.008	-0.008	0.000	0.000	0.000	0.000
12	B	12	LYS	1	0.925	0.957	27.366	-0.099	-0.099	0.000	0.000	0.000	0.000
13	B	13	GLN	0	0.052	0.050	25.927	-0.014	-0.014	0.000	0.000	0.000	0.000
14	B	14	ASN	0	0.055	0.047	29.741	-0.002	-0.002	0.000	0.000	0.000	0.000
15	B	15	VAL	0	-0.003	-0.002	26.064	0.007	0.007	0.000	0.000	0.000	0.000
16	B	16	TYR	0	-0.033	-0.025	26.827	-0.017	-0.017	0.000	0.000	0.000	0.000
17	B	17	ASP	-1	-0.826	-0.887	25.208	0.264	0.264	0.000	0.000	0.000	0.000
18	B	18	ILE	0	-0.085	-0.039	24.069	-0.022	-0.022	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.060	0.032	26.165	0.013	0.013	0.000	0.000	0.000	0.000
20	B	20	VAL	0	-0.084	-0.018	23.941	-0.012	-0.012	0.000	0.000	0.000	0.000
21	B	21	GLU	-1	-0.752	-0.887	27.146	0.169	0.169	0.000	0.000	0.000	0.000
22	B	22	ARG	1	0.914	0.940	25.827	-0.182	-0.182	0.000	0.000	0.000	0.000
23	B	23	ASP	-1	-0.782	-0.871	21.100	0.270	0.270	0.000	0.000	0.000	0.000
24	B	24	HIS	1	0.805	0.922	22.056	-0.204	-0.204	0.000	0.000	0.000	0.000
25	B	25	ASN	0	0.020	0.019	18.350	0.024	0.024	0.000	0.000	0.000	0.000
26	B	26	PHE	0	0.059	0.022	19.133	-0.023	-0.023	0.000	0.000	0.000	0.000
27	B	27	ALA	0	0.013	0.017	16.474	0.052	0.052	0.000	0.000	0.000	0.000
28	B	28	LEU	0	0.003	0.006	15.726	-0.066	-0.066	0.000	0.000	0.000	0.000
29	B	29	LYS	1	1.013	1.001	15.955	-0.270	-0.270	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.091	-0.084	12.041	0.018	0.018	0.000	0.000	0.000	0.000
31	B	31	GLY	0	0.011	0.019	11.285	0.118	0.118	0.000	0.000	0.000	0.000
32	B	32	PHE	0	-0.062	-0.008	9.370	0.072	0.072	0.000	0.000	0.000	0.000
33	B	33	ILE	0	0.010	0.001	12.485	-0.119	-0.119	0.000	0.000	0.000	0.000
34	B	34	ALA	0	-0.037	-0.009	14.660	0.053	0.053	0.000	0.000	0.000	0.000
35	B	35	SER	0	-0.004	-0.034	17.362	-0.023	-0.023	0.000	0.000	0.000	0.000
36	B	36	ASN	-1	-0.791	-0.845	20.064	0.297	0.297	0.000	0.000	0.000	0.000
37	A	201	HOH	0	0.025	0.017	10.437	-0.040	-0.040	0.000	0.000	0.000	0.000
38	A	202	HOH	0	-0.023	-0.016	20.277	0.001	0.001	0.000	0.000	0.000	0.000
39	A	203	HOH	0	0.019	0.010	7.139	0.167	0.167	0.000	0.000	0.000	0.000
40	A	208	HOH	0	-0.002	0.001	8.928	0.079	0.079	0.000	0.000	0.000	0.000
41	A	219	HOH	0	0.026	0.016	29.206	0.005	0.005	0.000	0.000	0.000	0.000
42	A	225	HOH	0	-0.023	-0.013	35.376	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	242	HOH	0	-0.033	-0.019	32.827	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	323	HOH	0	0.000	-0.006	26.984	0.003	0.003	0.000	0.000	0.000	0.000
45	B	101	HOH	0	-0.010	-0.011	27.665	0.004	0.004	0.000	0.000	0.000	0.000
46	B	102	HOH	0	-0.018	-0.020	24.188	0.001	0.001	0.000	0.000	0.000	0.000
47	B	103	HOH	0	-0.029	-0.020	5.703	0.015	0.015	0.000	0.000	0.000	0.000
48	B	104	HOH	0	-0.015	-0.007	2.903	0.320	0.807	0.047	-0.234	-0.300	0.000
49	B	105	HOH	0	-0.030	-0.025	16.484	-0.011	-0.011	0.000	0.000	0.000	0.000
50	B	107	HOH	0	0.051	0.035	31.750	0.003	0.003	0.000	0.000	0.000	0.000
51	B	108	HOH	0	0.039	0.025	16.226	0.004	0.004	0.000	0.000	0.000	0.000
52	B	109	HOH	0	-0.003	-0.003	15.404	0.000	0.000	0.000	0.000	0.000	0.000
53	B	110	HOH	0	-0.059	-0.048	23.807	0.001	0.001	0.000	0.000	0.000	0.000
54	B	111	HOH	0	0.003	-0.003	15.718	-0.022	-0.022	0.000	0.000	0.000	0.000
55	B	112	HOH	0	0.041	0.024	21.964	0.003	0.003	0.000	0.000	0.000	0.000
56	B	113	HOH	0	0.033	0.012	15.923	0.016	0.016	0.000	0.000	0.000	0.000
57	B	114	HOH	0	-0.009	-0.002	19.610	0.016	0.016	0.000	0.000	0.000	0.000
58	B	115	HOH	0	-0.051	-0.036	21.253	-0.012	-0.012	0.000	0.000	0.000	0.000
59	B	116	HOH	0	-0.022	-0.020	27.314	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	117	HOH	0	-0.077	-0.072	30.106	0.000	0.000	0.000	0.000	0.000	0.000
61	B	118	HOH	0	-0.028	-0.034	30.022	-0.003	-0.003	0.000	0.000	0.000	0.000
62	B	119	HOH	0	-0.067	-0.041	23.735	-0.008	-0.008	0.000	0.000	0.000	0.000
63	B	120	HOH	0	-0.034	-0.028	35.076	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	123	HOH	0	-0.031	-0.015	26.716	-0.004	-0.004	0.000	0.000	0.000	0.000
65	B	125	HOH	0	0.026	0.021	16.713	0.005	0.005	0.000	0.000	0.000	0.000
66	B	126	HOH	0	0.001	0.002	13.894	0.007	0.007	0.000	0.000	0.000	0.000
67	B	127	HOH	0	0.020	0.016	17.367	0.008	0.008	0.000	0.000	0.000	0.000
68	B	128	HOH	0	-0.061	-0.060	27.798	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	129	HOH	0	-0.048	-0.030	21.556	-0.001	-0.001	0.000	0.000	0.000	0.000
70	B	132	HOH	0	-0.014	-0.011	30.403	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	133	HOH	0	-0.033	-0.020	16.273	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	137	HOH	0	0.055	0.058	30.190	0.004	0.004	0.000	0.000	0.000	0.000
73	B	139	HOH	0	-0.034	-0.020	12.182	-0.022	-0.022	0.000	0.000	0.000	0.000
74	B	142	HOH	0	0.033	0.019	15.089	0.009	0.009	0.000	0.000	0.000	0.000
75	B	143	HOH	0	0.000	0.018	30.119	0.005	0.005	0.000	0.000	0.000	0.000
76	B	144	HOH	0	-0.030	-0.026	27.448	-0.005	-0.005	0.000	0.000	0.000	0.000
77	B	145	HOH	0	-0.026	-0.035	28.875	0.006	0.006	0.000	0.000	0.000	0.000

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