FMO DATABASE

FMODB ID: XNRQX

Calculation Name: 1LWB-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q6UV28

Base Structure: X-ray

Registration Date: 2017-11-22

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. 1.20171117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-1002533.380223
FMO2-HF: Nuclear repulsion	954312.481094
FMO2-HF: Total energy	-48220.899129
FMO2-MP2: Total energy	-48359.938843

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:ALA)

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

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.
-58.152	-53.497	2.192	-2.626	-4.218	-0.015

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.865 / q_NPA : 0.927

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	A	3	ALA	0	0.031	0.005	3.785	-1.002	0.331	0.006	-0.606	-0.733	0.000
4	A	4	ASP	-1	-0.775	-0.835	6.138	-32.287	-32.287	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.862	0.928	2.225	53.008	53.170	1.909	-0.625	-1.445	-0.003
6	A	6	PRO	0	0.010	-0.008	4.866	4.052	4.121	-0.001	-0.006	-0.062	0.000
7	A	7	GLN	0	0.035	0.016	7.896	1.321	1.321	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.019	0.016	7.271	2.674	2.674	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.004	0.010	8.082	1.831	1.831	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.027	0.018	9.745	2.118	2.118	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.024	-0.009	12.345	2.039	2.039	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.016	0.006	9.919	1.517	1.517	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.002	0.018	13.572	1.039	1.039	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.024	-0.012	16.048	1.411	1.411	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.065	0.012	18.997	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.003	0.010	21.559	0.352	0.352	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.104	0.043	22.177	-0.354	-0.354	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.010	-0.003	21.438	-0.277	-0.277	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.013	-0.010	16.889	-0.442	-0.442	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.088	0.050	17.921	-0.325	-0.325	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.015	-0.022	19.717	-0.207	-0.207	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.021	-0.007	15.968	-0.207	-0.207	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.022	0.018	13.788	0.109	0.109	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.001	-0.007	16.197	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.062	-0.029	17.831	0.159	0.159	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.030	0.017	12.798	-0.094	-0.094	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.005	-0.004	14.818	-0.962	-0.962	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.921	0.956	16.503	13.607	13.607	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.070	-0.019	16.097	0.677	0.677	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.066	0.030	13.087	-1.471	-1.471	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.001	-0.003	11.829	-1.886	-1.886	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.002	0.008	11.813	-1.207	-1.207	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.010	-0.005	8.144	-1.370	-1.370	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.024	0.006	7.519	-3.471	-3.471	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.004	0.001	4.664	-2.990	-2.912	-0.001	-0.008	-0.069	0.000
36	A	36	TYR	0	-0.073	-0.086	2.866	-17.160	-15.021	0.247	-1.072	-1.313	-0.010
37	A	37	GLU	-1	-0.965	-0.962	3.640	-62.701	-61.892	0.033	-0.306	-0.535	-0.002
38	A	38	PHE	0	-0.067	-0.048	5.400	-0.314	-0.249	-0.001	-0.003	-0.061	0.000
39	A	39	ASP	-1	-0.812	-0.876	7.625	-20.036	-20.036	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.018	-0.009	10.080	1.367	1.367	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.086	-0.059	13.520	1.697	1.697	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.051	-0.060	16.304	0.054	0.054	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.784	-0.870	19.338	-13.227	-13.227	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.049	-0.024	22.345	0.806	0.806	0.000	0.000	0.000	0.000
45		61	CYS	0	-0.040	-0.034	22.357	-0.441	-0.441	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.034	-0.019	26.236	0.398	0.398	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.007	0.002	25.147	0.076	0.076	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.044	-0.013	27.998	-0.065	-0.065	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.003	-0.003	29.530	0.208	0.208	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.868	-0.916	33.190	-8.386	-8.386	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.048	-0.056	32.802	0.175	0.175	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.023	0.012	35.915	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.012	-0.003	38.689	0.142	0.142	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.007	0.008	36.024	0.055	0.055	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.032	-0.008	33.829	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.030	0.019	30.636	-0.194	-0.194	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.058	0.012	28.308	-0.219	-0.219	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.040	-0.004	25.778	-0.301	-0.301	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.008	-0.010	22.797	-0.384	-0.384	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.016	0.019	21.950	-0.563	-0.563	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.025	0.033	19.607	-0.447	-0.447	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.745	0.859	17.031	13.738	13.738	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.052	-0.036	17.401	-0.930	-0.930	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.724	-0.843	18.022	-14.756	-14.756	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.024	-0.006	10.055	-0.960	-0.960	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.011	-0.004	13.435	-1.440	-1.440	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.012	-0.064	14.523	-0.743	-0.743	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.835	0.913	13.637	15.540	15.540	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.002	-0.006	9.132	-3.538	-3.538	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.012	-0.020	10.183	-1.496	-1.496	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.916	0.961	12.610	15.306	15.306	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.009	0.017	8.974	0.032	0.032	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.064	-0.030	8.659	-1.612	-1.612	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.011	0.013	9.680	0.169	0.169	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.032	-0.014	11.957	1.370	1.370	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.015	0.002	14.545	0.359	0.359	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.837	-0.921	16.682	-13.773	-13.773	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.053	-0.023	17.458	0.504	0.504	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.025	-0.026	14.955	0.391	0.391	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.809	0.917	18.139	12.225	12.225	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.034	0.010	20.530	0.175	0.175	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.846	0.913	15.366	17.149	17.149	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.004	0.006	16.037	0.135	0.135	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.713	-0.812	19.947	-12.351	-12.351	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.020	-0.022	23.519	0.563	0.563	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.046	-0.032	20.750	0.380	0.380	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.053	0.039	22.730	0.175	0.175	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.017	-0.002	23.960	0.450	0.450	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.871	-0.933	25.273	-9.984	-9.984	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.818	-0.888	22.194	-12.742	-12.742	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.045	-0.003	25.754	0.371	0.371	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.900	0.927	28.803	9.985	9.985	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.832	0.906	24.126	11.774	11.774	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.010	0.014	28.903	0.265	0.265	0.000	0.000	0.000	0.000
95		107	CYS	0	-0.060	-0.021	31.484	0.032	0.032	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.067	-0.026	33.223	0.299	0.299	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.008	0.016	35.097	0.165	0.165	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.043	-0.017	35.302	0.170	0.170	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.044	0.007	39.501	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.043	0.016	42.680	0.032	0.032	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.889	-0.953	43.635	-6.759	-6.759	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.968	0.985	40.001	7.382	7.382	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.054	-0.016	38.135	-0.137	-0.137	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.028	0.019	38.907	-0.182	-0.182	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.017	0.003	39.915	-0.130	-0.130	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.042	-0.001	35.186	-0.468	-0.468	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.027	0.009	35.551	-0.231	-0.231	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.003	-0.012	33.750	-0.074	-0.074	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.035	0.011	31.390	-0.215	-0.215	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.028	-0.022	31.459	-0.265	-0.265	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.013	0.013	33.080	-0.083	-0.083	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.041	-0.050	28.770	-0.260	-0.260	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.015	-0.002	26.887	-0.414	-0.414	0.000	0.000	0.000	0.000
114	A	116	GLN	0	-0.007	-0.011	29.164	-0.356	-0.356	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.001	0.005	30.570	-0.006	-0.006	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.013	0.013	25.253	-0.166	-0.166	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.913	0.948	26.920	10.664	10.664	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.025	0.003	28.647	0.068	0.068	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.068	-0.031	26.175	0.087	0.087	0.000	0.000	0.000	0.000
120	A	122	GLY	-1	-0.901	-0.921	26.484	-11.696	-11.696	0.000	0.000	0.000	0.000

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