FMO DATABASE

FMODB ID: P2LRR

Calculation Name: 1QWX-B-Xray31

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1QWX

Chain ID: B

ChEMBL ID:

UniProt ID: Q7A189

Base Structure: X-ray

Registration Date: 2018-09-06

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	112
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-923715.058202
FMO2-HF: Nuclear repulsion	878373.501062
FMO2-HF: Total energy	-45341.557141
FMO2-MP2: Total energy	-45473.463594

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.
-3.513	-0.169	0.14	-1.768	-1.717	0.001

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 : 0.013 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	3	GLN	0	-0.028	-0.007	3.073	-2.810	0.377	0.141	-1.752	-1.577	0.001
4	B	4	LEU	0	0.010	0.001	5.809	0.217	0.217	0.000	0.000	0.000	0.000
5	B	5	GLN	0	-0.004	0.006	7.690	0.118	0.118	0.000	0.000	0.000	0.000
6	B	6	PHE	0	-0.010	-0.014	9.654	0.010	0.010	0.000	0.000	0.000	0.000
7	B	7	ILE	0	-0.008	-0.005	13.546	0.028	0.028	0.000	0.000	0.000	0.000
8	B	8	ASN	0	-0.030	-0.026	16.894	0.004	0.004	0.000	0.000	0.000	0.000
9	B	9	LEU	0	0.017	0.006	19.499	0.019	0.019	0.000	0.000	0.000	0.000
10	B	10	VAL	0	0.024	0.018	22.874	0.013	0.013	0.000	0.000	0.000	0.000
11	B	11	TYR	0	0.013	-0.014	25.328	-0.003	-0.003	0.000	0.000	0.000	0.000
12	B	12	ASP	-1	-0.786	-0.879	29.063	-0.107	-0.107	0.000	0.000	0.000	0.000
13	B	13	THR	0	0.026	-0.008	30.059	-0.002	-0.002	0.000	0.000	0.000	0.000
14	B	14	THR	0	-0.061	-0.037	32.026	0.004	0.004	0.000	0.000	0.000	0.000
15	B	15	LYS	1	0.888	0.946	35.038	0.101	0.101	0.000	0.000	0.000	0.000
16	B	16	LEU	0	-0.029	0.013	31.074	-0.002	-0.002	0.000	0.000	0.000	0.000
17	B	17	THR	0	0.003	-0.002	35.606	0.006	0.006	0.000	0.000	0.000	0.000
18	B	18	HIS	0	0.061	0.014	35.380	-0.009	-0.009	0.000	0.000	0.000	0.000
19	B	19	LEU	0	-0.010	-0.008	34.597	-0.006	-0.006	0.000	0.000	0.000	0.000
20	B	20	GLU	-1	-0.837	-0.922	33.308	-0.151	-0.151	0.000	0.000	0.000	0.000
21	B	21	GLN	0	-0.023	-0.015	30.840	-0.011	-0.011	0.000	0.000	0.000	0.000
22	B	22	THR	0	-0.075	-0.037	29.682	-0.016	-0.016	0.000	0.000	0.000	0.000
23	B	23	ASN	0	0.070	0.026	29.242	-0.011	-0.011	0.000	0.000	0.000	0.000
24	B	24	ILE	0	0.015	-0.001	25.676	-0.021	-0.021	0.000	0.000	0.000	0.000
25	B	25	ASN	0	-0.033	-0.029	25.192	-0.030	-0.030	0.000	0.000	0.000	0.000
26	B	26	LEU	0	-0.057	-0.003	24.531	-0.010	-0.010	0.000	0.000	0.000	0.000
27	B	27	PHE	0	0.013	-0.008	21.794	-0.022	-0.022	0.000	0.000	0.000	0.000
28	B	28	MET	0	-0.046	0.015	20.215	-0.051	-0.051	0.000	0.000	0.000	0.000
29	B	29	GLY	0	-0.011	-0.015	17.443	0.022	0.022	0.000	0.000	0.000	0.000
30	B	30	ASN	0	-0.004	0.039	12.144	-0.127	-0.127	0.000	0.000	0.000	0.000
31	B	31	TRP	0	0.061	0.036	13.497	0.038	0.038	0.000	0.000	0.000	0.000
32	B	32	SER	0	-0.042	-0.019	9.450	-0.193	-0.193	0.000	0.000	0.000	0.000
33	B	33	ASN	0	0.044	0.014	10.796	0.087	0.087	0.000	0.000	0.000	0.000
34	B	34	HIS	0	0.059	0.013	9.643	-0.456	-0.456	0.000	0.000	0.000	0.000
35	B	35	GLN	0	-0.015	-0.011	9.290	-0.289	-0.289	0.000	0.000	0.000	0.000
36	B	36	LEU	0	-0.015	-0.007	10.946	-0.036	-0.036	0.000	0.000	0.000	0.000
37	B	37	GLN	0	-0.021	0.013	4.165	-0.215	-0.058	-0.001	-0.016	-0.140	0.000
38	B	38	LYS	1	0.906	0.969	6.748	0.595	0.595	0.000	0.000	0.000	0.000
39	B	39	SER	0	-0.020	-0.025	8.134	0.288	0.288	0.000	0.000	0.000	0.000
40	B	40	ILE	0	0.007	-0.003	9.735	-0.020	-0.020	0.000	0.000	0.000	0.000
41	B	41	CYS	0	-0.034	-0.017	11.877	0.090	0.090	0.000	0.000	0.000	0.000
42	B	42	ILE	0	-0.001	0.009	13.648	0.033	0.033	0.000	0.000	0.000	0.000
43	B	43	ARG	1	0.953	0.947	14.792	0.378	0.378	0.000	0.000	0.000	0.000
44	B	44	HIS	1	0.869	0.950	19.279	0.183	0.183	0.000	0.000	0.000	0.000
45	B	45	GLY	0	0.001	0.004	21.796	0.009	0.009	0.000	0.000	0.000	0.000
46	B	46	ASP	-1	-0.879	-0.956	22.309	-0.125	-0.125	0.000	0.000	0.000	0.000
47	B	47	ASP	-1	-0.853	-0.941	24.544	-0.136	-0.136	0.000	0.000	0.000	0.000
48	B	48	THR	0	-0.098	-0.035	24.859	0.005	0.005	0.000	0.000	0.000	0.000
49	B	49	SER	0	-0.052	-0.003	20.205	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	50	HIS	0	0.080	0.046	17.208	-0.012	-0.012	0.000	0.000	0.000	0.000
51	B	51	ASN	0	-0.039	-0.025	15.036	-0.011	-0.011	0.000	0.000	0.000	0.000
52	B	52	GLN	0	0.035	0.006	18.152	-0.029	-0.029	0.000	0.000	0.000	0.000
53	B	53	TYR	0	-0.018	-0.004	18.036	-0.029	-0.029	0.000	0.000	0.000	0.000
54	B	54	HIS	0	0.086	0.048	23.161	0.012	0.012	0.000	0.000	0.000	0.000
55	B	55	ILE	0	-0.023	-0.029	26.351	-0.018	-0.018	0.000	0.000	0.000	0.000
56	B	56	LEU	0	-0.050	-0.025	28.207	0.016	0.016	0.000	0.000	0.000	0.000
57	B	57	PHE	0	-0.032	-0.025	30.220	0.012	0.012	0.000	0.000	0.000	0.000
58	B	58	ILE	0	0.033	0.020	30.212	-0.020	-0.020	0.000	0.000	0.000	0.000
59	B	59	ASP	-1	-0.771	-0.873	31.282	-0.181	-0.181	0.000	0.000	0.000	0.000
60	B	60	THR	0	0.029	-0.012	32.446	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	61	ALA	0	-0.028	0.007	34.485	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	HIS	0	-0.060	-0.045	32.862	0.007	0.007	0.000	0.000	0.000	0.000
63	B	63	GLN	0	0.012	0.027	29.425	-0.016	-0.016	0.000	0.000	0.000	0.000
64	B	64	ARG	1	0.842	0.913	27.744	0.214	0.214	0.000	0.000	0.000	0.000
65	B	65	ILE	0	-0.021	-0.001	23.611	0.021	0.021	0.000	0.000	0.000	0.000
66	B	66	LYS	1	0.944	0.975	26.424	0.209	0.209	0.000	0.000	0.000	0.000
67	B	67	PHE	0	0.017	0.009	20.575	0.018	0.018	0.000	0.000	0.000	0.000
68	B	68	SER	0	0.022	0.024	24.579	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	69	SER	0	0.009	0.003	21.346	0.015	0.015	0.000	0.000	0.000	0.000
70	B	70	ILE	0	0.016	-0.005	23.230	0.012	0.012	0.000	0.000	0.000	0.000
71	B	71	ASP	-1	-0.933	-0.950	21.984	-0.226	-0.226	0.000	0.000	0.000	0.000
72	B	72	ASN	0	-0.065	-0.052	23.885	0.023	0.023	0.000	0.000	0.000	0.000
73	B	73	GLU	-1	-0.809	-0.876	25.997	-0.190	-0.190	0.000	0.000	0.000	0.000
74	B	74	GLU	-1	-0.826	-0.916	27.999	-0.218	-0.218	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.034	-0.011	22.458	-0.005	-0.005	0.000	0.000	0.000	0.000
76	B	76	ILE	0	-0.030	-0.014	25.511	0.002	0.002	0.000	0.000	0.000	0.000
77	B	77	TYR	0	0.005	-0.001	19.703	-0.018	-0.018	0.000	0.000	0.000	0.000
78	B	78	ILE	0	-0.045	-0.034	23.644	0.038	0.038	0.000	0.000	0.000	0.000
79	B	79	LEU	0	-0.022	-0.001	19.855	-0.040	-0.040	0.000	0.000	0.000	0.000
80	B	80	ASP	-1	-0.815	-0.911	23.789	-0.293	-0.293	0.000	0.000	0.000	0.000
81	B	81	TYR	0	0.014	-0.006	24.114	-0.033	-0.033	0.000	0.000	0.000	0.000
82	B	82	ASP	-1	-0.948	-0.954	23.702	-0.294	-0.294	0.000	0.000	0.000	0.000
83	B	83	ASP	-1	-0.755	-0.873	23.285	-0.275	-0.275	0.000	0.000	0.000	0.000
84	B	84	THR	0	-0.021	-0.020	23.465	-0.026	-0.026	0.000	0.000	0.000	0.000
85	B	85	GLN	0	-0.039	-0.019	19.529	-0.036	-0.036	0.000	0.000	0.000	0.000
86	B	86	HIS	1	0.856	0.925	18.852	0.325	0.325	0.000	0.000	0.000	0.000
87	B	87	ILE	0	0.054	0.045	18.426	0.039	0.039	0.000	0.000	0.000	0.000
88	B	88	LEU	0	-0.010	-0.006	19.831	-0.056	-0.056	0.000	0.000	0.000	0.000
89	B	89	MET	0	0.004	0.001	17.051	0.004	0.004	0.000	0.000	0.000	0.000
90	B	90	GLN	0	-0.080	-0.047	20.996	-0.003	-0.003	0.000	0.000	0.000	0.000
91	B	91	THR	0	-0.027	-0.020	21.190	-0.004	-0.004	0.000	0.000	0.000	0.000
92	B	92	SER	0	0.030	-0.008	24.149	0.020	0.020	0.000	0.000	0.000	0.000
93	B	93	SER	0	-0.046	-0.015	26.865	-0.012	-0.012	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.796	0.885	29.390	0.192	0.192	0.000	0.000	0.000	0.000
95	B	95	GLN	0	-0.056	-0.032	32.204	0.021	0.021	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.033	0.036	31.736	0.008	0.008	0.000	0.000	0.000	0.000
97	B	97	ILE	0	-0.036	-0.020	32.536	0.008	0.008	0.000	0.000	0.000	0.000
98	B	98	GLY	0	-0.007	-0.007	31.234	-0.012	-0.012	0.000	0.000	0.000	0.000
99	B	99	THR	0	-0.024	-0.013	27.977	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	100	SER	0	-0.015	0.006	23.475	0.003	0.003	0.000	0.000	0.000	0.000
101	B	101	ARG	1	0.966	0.973	24.116	0.369	0.369	0.000	0.000	0.000	0.000
102	B	102	PRO	0	0.033	0.013	23.081	-0.034	-0.034	0.000	0.000	0.000	0.000
103	B	103	ILE	0	-0.038	0.001	16.544	-0.008	-0.008	0.000	0.000	0.000	0.000
104	B	104	VAL	0	0.034	0.016	17.967	0.005	0.005	0.000	0.000	0.000	0.000
105	B	105	TYR	0	-0.047	-0.021	12.881	-0.160	-0.160	0.000	0.000	0.000	0.000
106	B	106	GLU	-1	-0.899	-0.962	14.474	-0.434	-0.434	0.000	0.000	0.000	0.000
107	B	107	ARG	1	0.796	0.899	14.385	0.256	0.256	0.000	0.000	0.000	0.000
108	B	108	LEU	0	-0.037	-0.016	9.408	0.006	0.006	0.000	0.000	0.000	0.000
109	B	0	NME	0	-0.005	-0.004	13.618	0.029	0.029	0.000	0.000	0.000	0.000
110	A	144	HOH	0	-0.028	-0.050	10.348	-0.043	-0.043	0.000	0.000	0.000	0.000
111	B	199	HOH	0	0.020	0.007	16.036	-0.010	-0.010	0.000	0.000	0.000	0.000
112	B	228	HOH	0	0.028	0.025	16.303	-0.014	-0.014	0.000	0.000	0.000	0.000

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