FMO DATABASE

FMODB ID: XQNGY

Calculation Name: 4EZA-B-Xray34

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4EZA

Chain ID: B

ChEMBL ID:

UniProt ID: Q13576

Base Structure: X-ray

Registration Date: 2018-09-07

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	108
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-733279.921845
FMO2-HF: Nuclear repulsion	694273.980964
FMO2-HF: Total energy	-39005.940881
FMO2-MP2: Total energy	-39118.975701

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:ACE)

Summations of interaction energy for fragment #1(B:1: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.
1.221	2.033	-0.01	-0.384	-0.418	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.010

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	PRO	0	0.033	0.021	3.855	0.815	1.627	-0.010	-0.384	-0.418	0.001
4	B	4	VAL	0	-0.004	0.010	7.111	-0.007	-0.007	0.000	0.000	0.000	0.000
5	B	5	LYS	1	0.910	0.961	8.814	0.554	0.554	0.000	0.000	0.000	0.000
6	B	6	TYR	0	0.047	0.012	12.163	0.066	0.066	0.000	0.000	0.000	0.000
7	B	7	THR	0	0.037	0.027	15.604	-0.007	-0.007	0.000	0.000	0.000	0.000
8	B	8	ALA	0	0.087	0.026	19.017	0.014	0.014	0.000	0.000	0.000	0.000
9	B	9	ALA	0	0.014	0.012	21.810	0.012	0.012	0.000	0.000	0.000	0.000
10	B	10	LYS	1	0.942	0.985	18.025	0.047	0.047	0.000	0.000	0.000	0.000
11	B	11	LEU	0	-0.006	-0.019	17.234	0.015	0.015	0.000	0.000	0.000	0.000
12	B	12	HIS	0	-0.071	-0.011	21.049	0.010	0.010	0.000	0.000	0.000	0.000
13	B	13	GLU	-1	-0.853	-0.909	23.738	-0.033	-0.033	0.000	0.000	0.000	0.000
14	B	14	LYS	1	0.860	0.943	17.001	0.010	0.010	0.000	0.000	0.000	0.000
15	B	15	GLY	0	0.056	0.055	23.339	0.009	0.009	0.000	0.000	0.000	0.000
16	B	16	VAL	0	-0.007	-0.002	19.208	0.002	0.002	0.000	0.000	0.000	0.000
17	B	17	LEU	0	-0.003	0.005	22.323	-0.003	-0.003	0.000	0.000	0.000	0.000
18	B	18	LEU	0	-0.043	-0.033	24.059	0.004	0.004	0.000	0.000	0.000	0.000
19	B	19	ASP	-1	-0.773	-0.875	27.471	-0.041	-0.041	0.000	0.000	0.000	0.000
20	B	20	ILE	0	-0.081	-0.038	24.193	-0.005	-0.005	0.000	0.000	0.000	0.000
21	B	21	ASP	-1	-0.805	-0.905	28.275	-0.044	-0.044	0.000	0.000	0.000	0.000
22	B	22	ASP	-1	-0.952	-0.989	30.869	-0.057	-0.057	0.000	0.000	0.000	0.000
23	B	23	LEU	0	-0.073	-0.020	27.060	-0.005	-0.005	0.000	0.000	0.000	0.000
24	B	24	GLN	0	0.070	0.035	31.251	0.001	0.001	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.124	0.055	30.329	-0.005	-0.005	0.000	0.000	0.000	0.000
26	B	26	ASN	0	-0.062	-0.030	29.564	-0.006	-0.006	0.000	0.000	0.000	0.000
27	B	27	GLN	0	-0.013	-0.032	29.017	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	28	PHE	0	0.067	0.031	25.381	-0.011	-0.011	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.894	0.951	23.831	0.064	0.064	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.029	-0.013	23.090	-0.014	-0.014	0.000	0.000	0.000	0.000
31	B	31	VAL	0	0.048	0.046	21.202	-0.012	-0.012	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.100	-0.051	15.802	0.004	0.004	0.000	0.000	0.000	0.000
33	B	33	PHE	0	0.025	0.018	16.034	-0.001	-0.001	0.000	0.000	0.000	0.000
34	B	34	ASP	-1	-0.865	-0.943	11.246	-0.486	-0.486	0.000	0.000	0.000	0.000
35	B	35	ILE	0	-0.012	-0.012	10.179	0.023	0.023	0.000	0.000	0.000	0.000
36	B	36	ILE	0	-0.034	-0.030	6.647	-0.149	-0.149	0.000	0.000	0.000	0.000
37	B	37	ALA	0	0.029	0.027	5.272	0.139	0.139	0.000	0.000	0.000	0.000
38	B	38	THR	0	0.000	-0.017	7.210	-0.186	-0.186	0.000	0.000	0.000	0.000
39	B	39	GLU	-1	-0.955	-0.978	9.084	0.048	0.048	0.000	0.000	0.000	0.000
40	B	40	ASP	-1	-0.887	-0.928	11.025	0.073	0.073	0.000	0.000	0.000	0.000
41	B	41	VAL	0	-0.022	-0.035	11.355	0.001	0.001	0.000	0.000	0.000	0.000
42	B	42	GLY	0	-0.037	-0.012	12.438	0.007	0.007	0.000	0.000	0.000	0.000
43	B	43	ILE	0	-0.002	0.009	13.272	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.003	0.005	9.203	-0.009	-0.009	0.000	0.000	0.000	0.000
45	B	45	ASP	-1	-0.747	-0.839	10.901	-0.330	-0.330	0.000	0.000	0.000	0.000
46	B	46	VAL	0	-0.016	-0.018	11.749	-0.064	-0.064	0.000	0.000	0.000	0.000
47	B	47	ARG	1	0.744	0.845	12.851	0.413	0.413	0.000	0.000	0.000	0.000
48	B	48	SER	0	0.018	0.014	15.732	-0.005	-0.005	0.000	0.000	0.000	0.000
49	B	49	LYS	1	0.898	0.939	14.447	0.387	0.387	0.000	0.000	0.000	0.000
50	B	50	PHE	0	0.044	0.012	19.772	0.016	0.016	0.000	0.000	0.000	0.000
51	B	51	LEU	0	-0.009	-0.010	23.199	-0.004	-0.004	0.000	0.000	0.000	0.000
52	B	52	GLY	0	-0.033	-0.013	19.644	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	53	VAL	0	-0.012	0.001	19.738	-0.028	-0.028	0.000	0.000	0.000	0.000
54	B	54	GLU	-1	-0.878	-0.941	16.492	-0.299	-0.299	0.000	0.000	0.000	0.000
55	B	55	MET	0	-0.040	-0.021	19.859	0.010	0.010	0.000	0.000	0.000	0.000
56	B	56	GLU	-1	-0.889	-0.943	20.745	-0.092	-0.092	0.000	0.000	0.000	0.000
57	B	57	LYS	1	0.906	0.945	16.008	0.224	0.224	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.008	0.016	17.325	0.019	0.019	0.000	0.000	0.000	0.000
59	B	59	GLN	0	-0.032	-0.023	14.515	-0.028	-0.028	0.000	0.000	0.000	0.000
60	B	60	LEU	0	-0.015	-0.009	15.741	0.018	0.018	0.000	0.000	0.000	0.000
61	B	61	ASN	0	0.103	0.057	15.832	0.020	0.020	0.000	0.000	0.000	0.000
62	B	62	ILE	0	0.011	-0.004	15.578	-0.002	-0.002	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.032	-0.006	18.317	0.000	0.000	0.000	0.000	0.000	0.000
64	B	64	ASP	-1	-0.868	-0.922	21.227	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	65	LEU	0	-0.045	-0.036	18.779	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	66	LEU	0	-0.028	-0.022	21.076	0.001	0.001	0.000	0.000	0.000	0.000
67	B	67	GLN	0	-0.013	-0.007	24.078	-0.004	-0.004	0.000	0.000	0.000	0.000
68	B	68	MET	0	0.007	0.011	24.713	-0.002	-0.002	0.000	0.000	0.000	0.000
69	B	69	GLN	0	-0.056	-0.022	24.415	0.002	0.002	0.000	0.000	0.000	0.000
70	B	70	TYR	0	-0.005	-0.008	25.851	-0.002	-0.002	0.000	0.000	0.000	0.000
71	B	71	GLU	-1	-0.961	-0.960	30.124	0.004	0.004	0.000	0.000	0.000	0.000
72	B	72	GLY	0	-0.025	0.000	31.322	-0.002	-0.002	0.000	0.000	0.000	0.000
73	B	73	VAL	0	0.036	0.055	28.956	-0.003	-0.003	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.003	0.018	28.719	0.002	0.002	0.000	0.000	0.000	0.000
75	B	75	VAL	0	-0.038	-0.012	27.130	0.000	0.000	0.000	0.000	0.000	0.000
76	B	76	MET	0	0.049	0.038	21.194	0.004	0.004	0.000	0.000	0.000	0.000
77	B	77	LYS	1	0.849	0.918	26.261	0.042	0.042	0.000	0.000	0.000	0.000
78	B	78	MET	0	-0.040	0.006	19.113	0.000	0.000	0.000	0.000	0.000	0.000
79	B	79	PHE	0	0.051	0.010	18.453	-0.012	-0.012	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.820	-0.904	24.148	-0.056	-0.056	0.000	0.000	0.000	0.000
81	B	81	LYS	1	0.910	0.962	26.938	0.077	0.077	0.000	0.000	0.000	0.000
82	B	82	VAL	0	-0.061	-0.017	22.425	0.002	0.002	0.000	0.000	0.000	0.000
83	B	83	LYS	1	0.950	0.990	25.187	0.027	0.027	0.000	0.000	0.000	0.000
84	B	84	VAL	0	0.027	-0.003	21.380	-0.001	-0.001	0.000	0.000	0.000	0.000
85	B	85	ASN	0	0.034	0.006	24.090	0.009	0.009	0.000	0.000	0.000	0.000
86	B	86	VAL	0	0.015	0.012	22.920	0.001	0.001	0.000	0.000	0.000	0.000
87	B	87	ASN	0	0.050	-0.002	22.178	0.007	0.007	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.041	-0.025	21.774	0.010	0.010	0.000	0.000	0.000	0.000
89	B	89	LEU	0	0.006	0.004	17.112	0.005	0.005	0.000	0.000	0.000	0.000
90	B	90	ILE	0	0.029	0.020	17.344	0.007	0.007	0.000	0.000	0.000	0.000
91	B	91	TYR	0	-0.012	-0.007	17.065	0.023	0.023	0.000	0.000	0.000	0.000
92	B	92	LEU	0	-0.078	-0.051	14.561	0.023	0.023	0.000	0.000	0.000	0.000
93	B	93	LEU	0	-0.039	-0.020	12.857	0.016	0.016	0.000	0.000	0.000	0.000
94	B	94	ASN	0	-0.043	-0.007	12.163	0.038	0.038	0.000	0.000	0.000	0.000
95	B	95	LYS	1	0.921	0.979	13.169	-0.099	-0.099	0.000	0.000	0.000	0.000
96	B	96	NME	0	0.001	0.007	10.144	0.036	0.036	0.000	0.000	0.000	0.000
97	A	101	HOH	0	-0.024	-0.016	27.131	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	HOH	0	-0.023	-0.020	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	113	HOH	0	0.029	-0.004	26.943	0.000	0.000	0.000	0.000	0.000	0.000
100	A	123	HOH	0	-0.044	-0.034	23.359	0.002	0.002	0.000	0.000	0.000	0.000
101	A	136	HOH	0	-0.016	-0.002	26.778	0.000	0.000	0.000	0.000	0.000	0.000
102	A	144	HOH	0	-0.077	-0.079	32.932	0.001	0.001	0.000	0.000	0.000	0.000
103	A	148	HOH	0	-0.007	-0.004	30.910	0.001	0.001	0.000	0.000	0.000	0.000
104	A	150	HOH	0	-0.025	-0.013	29.175	0.001	0.001	0.000	0.000	0.000	0.000
105	A	151	HOH	0	-0.013	-0.007	29.253	0.001	0.001	0.000	0.000	0.000	0.000
106	A	167	HOH	0	-0.058	-0.057	23.837	0.002	0.002	0.000	0.000	0.000	0.000
107	B	103	HOH	0	-0.029	-0.029	27.006	0.001	0.001	0.000	0.000	0.000	0.000
108	B	111	HOH	0	-0.059	-0.052	33.477	0.000	0.000	0.000	0.000	0.000	0.000

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