FMO DATABASE

FMODB ID: 2N9QR

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	OptAll
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	-1008761.705179
FMO2-HF: Nuclear repulsion	960540.295582
FMO2-HF: Total energy	-48221.409597
FMO2-MP2: Total energy	-48360.667333

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.
-20.141	-15.583	11.398	-6.936	-9.021	-0.062

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 : 0.002 / 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

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	0.025	0.008	3.746	0.726	1.897	0.012	-0.607	-0.576	0.001
4	A	4	ASP	-1	-0.822	-0.886	6.271	0.226	0.226	0.000	0.000	0.000	0.000
5	A	5	LYS	1	0.871	0.936	2.306	-2.479	-2.339	2.576	-0.999	-1.717	0.003
6	A	6	PRO	0	0.018	0.005	5.057	-0.287	-0.218	-0.001	-0.003	-0.065	0.000
7	A	7	GLN	0	0.046	0.017	8.302	-0.076	-0.076	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.012	0.028	7.305	-0.088	-0.088	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.018	0.016	8.395	-0.089	-0.089	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.016	0.022	10.012	-0.091	-0.091	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.014	-0.011	12.553	-0.071	-0.071	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.018	0.016	9.468	-0.052	-0.052	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.003	0.006	13.852	-0.027	-0.027	0.000	0.000	0.000	0.000
14	A	14	GLN	0	-0.013	-0.006	16.253	-0.019	-0.019	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.075	0.018	19.275	-0.008	-0.008	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.001	0.011	21.450	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.090	0.033	22.128	0.003	0.003	0.000	0.000	0.000	0.000
18	A	18	SER	0	0.016	0.010	21.012	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.026	-0.021	16.916	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.063	0.044	17.729	0.002	0.002	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.012	-0.018	19.452	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.008	0.004	15.786	-0.012	-0.012	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.024	0.020	13.241	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.014	-0.017	15.731	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.060	-0.031	17.283	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.022	0.017	12.206	-0.022	-0.022	0.000	0.000	0.000	0.000
27	A	27	ASN	0	0.011	0.005	14.235	-0.026	-0.026	0.000	0.000	0.000	0.000
28	A	28	ARG	1	0.901	0.956	15.916	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.069	-0.037	15.401	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.039	0.018	12.461	-0.041	-0.041	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.003	0.004	11.182	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.004	-0.002	11.296	-0.064	-0.064	0.000	0.000	0.000	0.000
33	A	33	TRP	0	-0.008	-0.008	7.969	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.015	0.014	6.989	0.072	0.072	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.001	-0.001	4.939	-0.194	-0.194	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.045	-0.054	2.421	-2.027	-0.470	1.266	-1.141	-1.683	-0.007
37	A	37	GLU	-1	-0.899	-0.945	1.921	-15.691	-14.160	7.546	-4.183	-4.894	-0.059
38	A	38	PHE	0	-0.040	-0.026	4.396	0.363	0.453	-0.001	-0.003	-0.086	0.000
39	A	39	ASP	-1	-0.808	-0.878	7.025	-0.129	-0.129	0.000	0.000	0.000	0.000
40	A	40	TRP	0	0.022	-0.011	9.434	0.084	0.084	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.069	-0.037	12.901	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.057	-0.074	15.794	0.024	0.024	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.791	-0.868	18.820	0.008	0.008	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.052	-0.016	21.910	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.067	-0.026	22.191	0.017	0.017	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.039	-0.028	25.832	0.001	0.001	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.002	0.006	24.832	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.039	-0.009	27.782	0.006	0.006	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.000	-0.010	29.319	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.867	-0.912	33.026	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.022	-0.031	32.479	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.009	0.006	35.972	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	53	PHE	0	-0.014	-0.009	38.344	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.005	0.012	36.015	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.012	0.006	33.661	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.031	0.020	30.355	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.020	-0.023	28.082	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	ASN	0	0.084	0.014	25.535	0.009	0.009	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.005	-0.003	22.587	0.004	0.004	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.005	0.011	21.657	0.008	0.008	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.040	0.028	19.446	0.009	0.009	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.742	0.842	16.920	-0.107	-0.107	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.049	-0.036	17.470	0.023	0.023	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.716	-0.813	18.380	0.094	0.094	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.048	0.029	10.119	0.028	0.028	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.007	0.004	13.533	0.048	0.048	0.000	0.000	0.000	0.000
67	A	68	TYR	0	-0.059	-0.092	14.683	0.041	0.041	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.762	0.859	13.455	-0.035	-0.035	0.000	0.000	0.000	0.000
69	A	70	ASN	0	-0.011	-0.022	8.928	0.095	0.095	0.000	0.000	0.000	0.000
70	A	71	TYR	0	0.018	-0.009	10.329	0.090	0.090	0.000	0.000	0.000	0.000
71	A	72	LYS	1	0.879	0.954	12.612	-0.158	-0.158	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.006	0.012	9.134	0.006	0.006	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.027	-0.003	8.773	0.111	0.111	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.009	0.017	9.766	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.027	-0.029	11.992	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	77	PHE	0	-0.001	0.003	14.688	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.836	-0.922	16.611	0.200	0.200	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.035	-0.016	17.857	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	80	ASN	0	-0.021	-0.012	15.189	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	81	LYS	1	0.788	0.887	18.195	-0.140	-0.140	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.048	0.029	20.477	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.851	0.910	15.434	-0.279	-0.279	0.000	0.000	0.000	0.000
83	A	84	ILE	0	0.007	0.015	16.327	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	85	ASP	-1	-0.705	-0.820	20.161	0.110	0.110	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.035	-0.040	23.758	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	87	ALA	0	-0.040	-0.030	20.772	-0.011	-0.011	0.000	0.000	0.000	0.000
87	A	88	PHE	0	0.035	0.021	22.639	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	89	TYR	0	0.045	0.019	23.842	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.819	-0.904	25.412	0.061	0.061	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.791	-0.851	22.034	0.076	0.076	0.000	0.000	0.000	0.000
91	A	92	MET	0	-0.052	-0.004	25.638	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.844	0.896	28.667	-0.066	-0.066	0.000	0.000	0.000	0.000
93	A	94	ARG	1	0.809	0.881	23.957	-0.074	-0.074	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.005	0.019	28.366	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	CYS	0	-0.074	-0.004	30.998	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	97	THR	0	-0.070	-0.046	32.700	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.015	0.011	34.582	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	99	TYR	0	0.005	-0.002	34.912	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.031	0.012	39.186	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.038	0.012	42.371	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.889	-0.934	43.359	0.018	0.018	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.975	0.991	39.361	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	ASN	0	-0.029	-0.011	38.146	0.003	0.003	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.013	0.000	38.541	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	ALA	0	0.022	0.009	39.694	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.032	-0.012	34.832	0.006	0.006	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.018	0.005	35.404	0.004	0.004	0.000	0.000	0.000	0.000
108	A	110	THR	0	-0.011	-0.007	33.892	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	ALA	0	0.039	0.007	31.255	0.003	0.003	0.000	0.000	0.000	0.000
110	A	112	TRP	0	-0.029	-0.015	31.253	0.005	0.005	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.004	-0.012	33.043	0.003	0.003	0.000	0.000	0.000	0.000
112	A	114	TYR	0	-0.036	-0.052	28.743	0.003	0.003	0.000	0.000	0.000	0.000
113	A	115	TYR	0	-0.008	0.010	26.995	0.009	0.009	0.000	0.000	0.000	0.000
114	A	116	GLN	0	0.010	-0.003	29.111	0.010	0.010	0.000	0.000	0.000	0.000
115	A	117	ALA	0	-0.015	-0.001	30.509	0.003	0.003	0.000	0.000	0.000	0.000
116	A	118	VAL	0	0.004	0.010	25.198	0.002	0.002	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.864	0.937	25.962	-0.099	-0.099	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.002	0.007	28.436	0.004	0.004	0.000	0.000	0.000	0.000
119	A	121	PHE	0	-0.024	0.002	26.112	0.001	0.001	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.028	0.001	26.461	0.012	0.012	0.000	0.000	0.000	0.000

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