FMO DATABASE

FMODB ID: MN4YZ

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	OptH
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	-1002577.342465
FMO2-HF: Nuclear repulsion	954356.461424
FMO2-HF: Total energy	-48220.881041
FMO2-MP2: Total energy	-48359.911116

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.
-4.176	0.167	2.602	-2.67	-4.275	-0.001

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 : 0.003 / q_NPA : -0.002

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

Sort

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	0.019	-0.003	3.730	-0.905	0.736	0.005	-0.859	-0.787	0.004
4	A	4	ASP	-1	-0.796	-0.850	6.195	-0.082	-0.082	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.878	0.937	2.235	-1.025	-1.040	2.258	-0.757	-1.486	0.002
6	A	6	PRO	0	0.004	-0.012	4.820	-0.014	0.067	-0.001	-0.008	-0.073	0.000
7	A	7	GLN	0	0.027	0.011	7.915	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.023	0.019	7.251	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.005	0.011	8.070	0.007	0.007	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.021	0.015	9.731	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.023	-0.009	12.318	0.000	0.000	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.011	0.010	9.939	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.002	0.016	13.572	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.027	-0.014	16.042	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.056	0.007	18.983	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.004	0.011	21.549	0.003	0.003	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.103	0.042	22.173	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.008	-0.001	21.427	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.013	-0.010	16.881	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.085	0.049	17.925	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.015	-0.022	19.732	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.018	-0.006	15.971	0.006	0.006	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.023	0.019	13.808	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.002	-0.008	16.217	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.062	-0.029	17.852	0.004	0.004	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.034	0.020	12.829	0.006	0.006	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.006	-0.005	14.862	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.918	0.954	16.547	-0.043	-0.043	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.070	-0.020	16.138	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.064	0.029	13.141	0.020	0.020	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.001	-0.003	11.888	0.028	0.028	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.002	0.006	11.813	0.029	0.029	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.014	-0.007	8.167	0.001	0.001	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.016	0.001	7.576	0.078	0.078	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.003	0.001	4.668	-0.055	0.036	-0.001	-0.008	-0.082	0.000
36	A	36	TYR	0	-0.056	-0.072	2.920	-1.475	0.259	0.303	-0.807	-1.230	-0.006
37	A	37	GLU	-1	-0.950	-0.954	3.609	-0.579	0.169	0.039	-0.229	-0.558	-0.001
38	A	38	PHE	0	-0.075	-0.051	5.353	-0.121	-0.058	-0.001	-0.002	-0.059	0.000
39	A	39	ASP	-1	-0.815	-0.879	7.591	-0.025	-0.025	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.019	-0.009	10.139	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.087	-0.060	13.485	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.052	-0.061	16.279	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.786	-0.870	19.315	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.045	-0.022	22.321	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.048	-0.039	22.381	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.032	-0.018	26.217	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.007	0.002	25.142	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.049	-0.015	27.990	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.000	-0.005	29.521	0.000	0.000	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.866	-0.915	33.176	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.049	-0.056	32.837	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.024	0.012	35.948	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.011	-0.003	38.721	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.007	0.009	36.061	0.001	0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.032	-0.008	33.857	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.031	0.020	30.672	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.057	0.011	28.336	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.041	-0.004	25.821	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.004	-0.007	22.830	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.016	0.019	21.980	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.028	0.035	19.649	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.751	0.862	17.051	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.055	-0.038	17.421	0.002	0.002	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.729	-0.846	18.007	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	PHE	0	-0.016	-0.001	10.082	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.012	-0.003	13.457	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.025	-0.073	14.531	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.835	0.913	13.636	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	70	ASN	0	0.010	0.001	9.122	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	TYR	0	-0.011	-0.020	10.203	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.905	0.953	12.621	0.021	0.021	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.002	0.021	9.003	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.049	-0.021	8.665	-0.056	-0.056	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.012	0.015	9.670	-0.035	-0.035	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.028	-0.012	11.967	0.016	0.016	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.013	0.002	14.550	0.015	0.015	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.849	-0.929	16.689	-0.065	-0.065	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.054	-0.025	17.480	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.010	-0.016	14.985	0.010	0.010	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.830	0.929	18.169	0.040	0.040	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.002	-0.007	20.553	0.006	0.006	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.857	0.918	15.342	0.044	0.044	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.016	0.014	16.029	0.006	0.006	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.719	-0.815	19.944	-0.019	-0.019	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.028	-0.028	23.519	0.003	0.003	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.035	-0.024	20.749	0.002	0.002	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.054	0.040	22.741	0.003	0.003	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.015	-0.003	23.970	0.002	0.002	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.870	-0.932	25.272	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.815	-0.886	22.208	0.010	0.010	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.046	-0.003	25.765	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.900	0.926	28.819	0.010	0.010	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.834	0.907	24.130	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.009	0.015	28.923	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.060	-0.021	31.503	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.067	-0.026	33.234	0.000	0.000	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.009	0.017	35.113	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	TYR	0	-0.042	-0.017	35.326	0.001	0.001	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.044	0.008	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.044	0.017	42.695	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.889	-0.953	43.650	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.968	0.985	40.029	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.054	-0.016	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.028	0.019	38.920	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.017	0.003	39.929	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.043	0.000	35.198	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.023	0.011	35.562	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.004	-0.012	33.774	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.036	0.012	31.402	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.022	-0.018	31.471	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.012	0.012	33.089	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.037	-0.048	28.795	0.000	0.000	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.022	-0.004	26.880	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	GLN	0	-0.010	-0.013	29.171	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	ALA	0	0.003	0.008	30.570	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.026	0.021	25.257	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.901	0.945	26.926	0.024	0.024	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.010	0.009	28.648	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.024	-0.002	26.193	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.030	0.004	26.501	-0.002	-0.002	0.000	0.000	0.000	0.000

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