FMO DATABASE

FMODB ID: 76Q7K

Calculation Name: 1LWB-A-Xray372

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: 2023-09-23

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	120
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1002894.836014
FMO2-HF: Nuclear repulsion	954673.54435
FMO2-HF: Total energy	-48221.291664
FMO2-MP2: Total energy	-48360.429608

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.
-10.52	-4.599	2.649	-3.589	-4.981	-0.012

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 : 0 / q_Mulliken : 0.029 / q_NPA : 0.004

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	0.015	-0.007	3.713	0.661	2.157	0.006	-0.778	-0.723	0.003
4	A	4	ASP	-1	-0.800	-0.866	6.221	0.128	0.128	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.882	0.939	2.242	-2.387	-2.357	2.242	-0.751	-1.521	0.002
6	A	6	PRO	0	0.009	-0.008	4.807	-0.271	-0.196	-0.001	-0.007	-0.067	0.000
7	A	7	GLN	0	0.035	0.013	7.859	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.018	0.026	7.275	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.008	0.012	8.064	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.019	0.017	9.724	-0.095	-0.095	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.021	-0.005	12.314	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.021	0.009	9.834	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.006	0.013	13.612	-0.024	-0.024	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.025	-0.013	16.038	-0.022	-0.022	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.068	0.016	18.978	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.004	0.008	21.636	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.111	0.045	22.197	0.004	0.004	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.010	0.008	21.288	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.026	-0.020	16.893	0.001	0.001	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.067	0.043	17.967	0.001	0.001	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.016	-0.021	19.785	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.019	-0.003	16.000	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.025	0.013	13.724	-0.027	-0.027	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.006	-0.008	16.274	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.063	-0.028	17.920	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.034	0.021	12.917	-0.020	-0.020	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.004	0.002	14.954	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.911	0.953	16.625	-0.015	-0.015	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.075	-0.029	16.265	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.068	0.035	13.241	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.012	0.003	11.994	-0.006	-0.006	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.021	-0.007	11.813	-0.057	-0.057	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.012	-0.008	8.400	-0.030	-0.030	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.022	0.010	7.687	0.088	0.088	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.018	-0.009	4.790	-0.167	-0.084	-0.001	-0.008	-0.074	0.000
36	A	36	TYR	0	-0.044	-0.057	2.990	-1.994	-0.375	0.285	-0.745	-1.160	-0.006
37	A	37	GLU	-1	-0.939	-0.946	2.981	-6.092	-3.474	0.118	-1.300	-1.436	-0.011
38	A	38	PHE	0	-0.063	-0.047	5.402	0.263	0.263	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.802	-0.872	7.638	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.014	-0.012	10.257	0.049	0.049	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.084	-0.056	13.531	-0.021	-0.021	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.049	-0.062	16.313	0.018	0.018	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.789	-0.864	19.350	0.055	0.055	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.043	-0.016	22.359	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.060	-0.039	22.394	0.019	0.019	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.025	-0.015	26.224	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.013	-0.003	25.127	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.048	-0.014	28.011	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.004	-0.005	29.546	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.871	-0.913	33.206	0.037	0.037	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.040	-0.045	32.659	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.029	0.014	35.958	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.011	-0.006	38.725	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.002	0.014	36.089	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.034	-0.007	33.901	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.027	0.018	30.743	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.054	0.004	28.411	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.055	-0.001	25.888	0.010	0.010	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.008	-0.001	22.938	0.006	0.006	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.001	0.009	22.012	0.010	0.010	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.034	0.037	19.807	0.010	0.010	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.757	0.858	17.034	-0.118	-0.118	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.047	-0.030	17.425	0.027	0.027	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.680	-0.807	17.881	0.132	0.132	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.009	0.005	10.179	0.035	0.035	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.013	0.002	13.443	0.057	0.057	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.029	-0.078	14.491	0.042	0.042	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.766	0.861	13.635	-0.090	-0.090	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.006	-0.013	9.106	0.111	0.111	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.002	-0.011	10.201	0.095	0.095	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.892	0.951	12.660	-0.187	-0.187	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.012	0.013	9.093	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.036	-0.011	8.718	0.085	0.085	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.013	0.014	9.668	0.010	0.010	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.023	-0.015	11.968	-0.052	-0.052	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.004	0.000	14.557	-0.023	-0.023	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.833	-0.922	16.713	0.209	0.209	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.065	-0.035	17.558	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.004	-0.005	15.029	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.824	0.922	18.220	-0.155	-0.155	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.039	0.012	20.519	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.847	0.912	14.962	-0.295	-0.295	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.017	0.020	16.123	-0.012	-0.012	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.722	-0.823	19.913	0.129	0.129	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.051	-0.053	23.488	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.036	-0.025	20.738	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.056	0.041	22.736	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.020	-0.001	23.966	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.830	-0.902	25.256	0.067	0.067	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.803	-0.868	22.159	0.090	0.090	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.042	-0.001	25.784	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.855	0.896	28.835	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.805	0.885	24.011	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.008	0.014	28.972	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.068	-0.016	31.538	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.071	-0.032	33.247	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.007	0.018	35.153	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.028	-0.009	35.233	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.042	0.008	39.556	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.045	0.021	42.727	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.903	-0.959	43.670	0.024	0.024	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.990	0.994	39.968	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.042	-0.015	38.407	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.034	0.022	38.935	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.010	-0.001	39.935	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.028	-0.007	35.206	0.007	0.007	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.021	0.009	35.560	0.005	0.005	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.008	-0.016	33.949	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.033	0.014	31.424	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.025	-0.019	31.462	0.006	0.006	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.004	-0.005	33.068	0.004	0.004	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.046	-0.055	28.795	0.004	0.004	0.000	0.000	0.000	0.000
113	A	115	TYR	0	0.014	0.021	26.656	0.010	0.010	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.002	-0.008	29.138	0.010	0.010	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.003	0.006	30.564	0.002	0.002	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.026	0.020	25.220	0.003	0.003	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.873	0.927	26.072	-0.108	-0.108	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.012	0.007	28.599	0.002	0.002	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.034	-0.003	26.179	0.000	0.000	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.024	0.003	26.540	0.010	0.010	0.000	0.000	0.000	0.000

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