FMO DATABASE

FMODB ID: 2J1QR

Calculation Name: 3L1P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L1P

Chain ID: A

ChEMBL ID:

UniProt ID: P20263

Base Structure: X-ray

Registration Date: 2023-09-20

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	150
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1331495.689586
FMO2-HF: Nuclear repulsion	1270995.345732
FMO2-HF: Total energy	-60500.343854
FMO2-MP2: Total energy	-60679.619544

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:ASP)

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

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.
-348.976	-348.596	29.596	-14.08	-15.897	0.167

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.747 / q_NPA : -0.892

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	LYS	1	0.923	0.941	1.793	-78.034	-78.013	13.612	-7.185	-6.449	0.074
4	A	4	ALA	0	-0.027	-0.019	2.232	-11.271	-10.841	7.989	-3.040	-5.380	0.033
5	A	5	LEU	0	0.034	0.036	3.442	-13.179	-12.530	0.191	-0.136	-0.704	0.008
6	A	6	GLN	0	-0.003	-0.016	6.444	-1.941	-1.941	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.937	0.986	1.927	-110.484	-111.204	7.804	-3.719	-3.364	0.052
8	A	8	GLU	-1	-0.884	-0.936	7.555	22.474	22.474	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.023	-0.036	9.763	-2.982	-2.982	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.842	-0.919	10.935	18.990	18.990	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.000	0.015	11.952	-1.635	-1.635	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.030	0.014	13.734	-1.572	-1.572	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.006	-0.002	15.464	-1.402	-1.402	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.838	0.928	14.366	-21.738	-21.738	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.011	0.005	17.976	-0.968	-0.968	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.013	-0.003	19.666	-0.831	-0.831	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.967	0.987	21.393	-14.469	-14.469	0.000	0.000	0.000	0.000
18	A	18	GLN	0	0.002	-0.004	22.493	-0.336	-0.336	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.825	0.922	23.706	-13.056	-13.056	0.000	0.000	0.000	0.000
20	A	20	ARG	1	0.782	0.863	25.608	-12.508	-12.508	0.000	0.000	0.000	0.000
21	A	21	ILE	0	-0.072	-0.039	27.020	-0.402	-0.402	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.032	-0.029	27.757	-0.374	-0.374	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.004	0.000	28.797	-0.225	-0.225	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.004	0.026	31.826	-0.279	-0.279	0.000	0.000	0.000	0.000
25	A	25	TYR	0	0.030	0.037	30.601	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.020	-0.045	30.935	0.411	0.411	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.053	-0.065	25.772	-0.135	-0.135	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.060	-0.035	29.574	0.159	0.159	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.724	-0.833	32.360	9.343	9.343	0.000	0.000	0.000	0.000
30	A	30	VAL	0	0.029	0.021	26.085	0.009	0.009	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.013	-0.020	28.159	0.082	0.082	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.022	-0.006	29.153	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.032	0.011	30.598	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.035	0.036	24.875	0.149	0.149	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.078	-0.043	28.764	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.043	-0.019	31.653	-0.123	-0.123	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.067	0.061	28.413	-0.144	-0.144	0.000	0.000	0.000	0.000
38	A	38	PHE	0	0.042	0.005	25.235	0.061	0.061	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.014	0.018	28.902	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.732	0.842	26.769	-11.033	-11.033	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.064	0.048	28.898	0.282	0.282	0.000	0.000	0.000	0.000
42	A	42	PHE	0	-0.099	-0.050	24.633	0.197	0.197	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.014	-0.005	28.787	-0.062	-0.062	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.173	0.068	28.568	0.563	0.563	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.010	0.002	27.232	0.303	0.303	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.102	-0.048	23.915	0.507	0.507	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.106	0.051	23.992	0.669	0.669	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.006	0.008	23.551	0.687	0.687	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.911	0.939	21.962	-12.435	-12.435	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.015	-0.011	17.021	0.824	0.824	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.701	-0.836	18.701	14.205	14.205	0.000	0.000	0.000	0.000
52	A	52	ALA	0	-0.044	-0.002	19.382	0.304	0.304	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.022	-0.009	12.788	0.807	0.807	0.000	0.000	0.000	0.000
54	A	54	GLN	0	0.031	0.018	16.508	0.837	0.837	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.113	-0.054	18.119	-0.705	-0.705	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.020	0.005	15.905	1.244	1.244	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.136	0.043	8.590	-0.889	-0.889	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.951	0.992	12.923	-18.734	-18.734	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.063	-0.061	14.464	-0.795	-0.795	0.000	0.000	0.000	0.000
60	A	60	MET	0	0.039	0.046	13.978	-1.173	-1.173	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.082	0.031	11.924	-0.256	-0.256	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.871	0.947	14.303	-15.464	-15.464	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.022	-0.015	17.643	-0.700	-0.700	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.862	0.949	12.012	-21.856	-21.856	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.019	0.023	16.164	-0.454	-0.454	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.064	-0.025	18.693	-0.639	-0.639	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.002	-0.011	20.014	-0.518	-0.518	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.826	-0.921	16.384	18.168	18.168	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.854	0.901	20.398	-13.247	-13.247	0.000	0.000	0.000	0.000
70	A	70	TRP	0	0.008	0.009	23.491	-0.212	-0.212	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.020	-0.019	22.111	-0.284	-0.284	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.832	-0.897	22.049	12.976	12.976	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.951	-0.974	25.407	10.020	10.020	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.061	-0.046	28.195	-0.377	-0.377	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.770	-0.865	26.531	11.779	11.779	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.012	0.002	29.950	-0.030	-0.030	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.024	-0.008	32.481	-0.481	-0.481	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.928	-0.970	33.299	9.265	9.265	0.000	0.000	0.000	0.000
79	A	79	ASN	0	0.009	0.006	35.293	-0.198	-0.198	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.046	0.000	37.845	-0.130	-0.130	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.085	-0.040	31.307	0.202	0.202	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.926	-0.962	36.022	8.241	8.241	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.019	0.001	38.235	-0.188	-0.188	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.090	-0.018	38.324	-0.154	-0.154	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.744	0.870	36.906	-8.508	-8.508	0.000	0.000	0.000	0.000
86	A	86	SER	0	0.113	0.046	39.690	0.127	0.127	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.838	-0.864	41.334	7.115	7.115	0.000	0.000	0.000	0.000
88	A	88	THR	0	-0.115	-0.109	39.908	0.266	0.266	0.000	0.000	0.000	0.000
89	A	89	LEU	0	0.045	0.030	39.905	0.207	0.207	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.071	0.047	38.044	0.151	0.151	0.000	0.000	0.000	0.000
91	A	91	GLN	0	0.005	-0.014	37.777	0.268	0.268	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.014	0.014	34.890	-0.190	-0.190	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.975	0.995	33.538	-8.665	-8.665	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.936	0.949	30.472	-9.614	-9.614	0.000	0.000	0.000	0.000
95	A	95	ARG	1	1.003	0.988	28.306	-10.846	-10.846	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.942	0.996	34.397	-8.032	-8.032	0.000	0.000	0.000	0.000
97	A	97	ARG	1	0.977	0.975	33.783	-9.174	-9.174	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.039	0.024	37.122	-0.021	-0.021	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.034	-0.005	40.033	0.168	0.168	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.018	0.017	40.873	-0.138	-0.138	0.000	0.000	0.000	0.000
101	A	101	GLU	-1	-0.722	-0.821	43.897	6.729	6.729	0.000	0.000	0.000	0.000
102	A	102	ASN	0	0.023	-0.007	45.231	0.229	0.229	0.000	0.000	0.000	0.000
103	A	103	ARG	1	0.928	0.916	46.780	-6.260	-6.260	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.042	0.053	46.606	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.912	0.956	41.089	-7.686	-7.686	0.000	0.000	0.000	0.000
106	A	106	TRP	0	0.034	0.028	45.370	0.132	0.132	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.001	-0.028	47.439	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.059	-0.033	44.243	-0.047	-0.047	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.888	-0.947	42.481	7.722	7.722	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.107	0.071	45.779	-0.062	-0.062	0.000	0.000	0.000	0.000
111	A	111	MET	0	-0.073	-0.026	47.783	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.137	-0.075	40.857	0.183	0.183	0.000	0.000	0.000	0.000
113	A	113	LEU	0	0.071	0.040	42.987	0.014	0.014	0.000	0.000	0.000	0.000
114	A	114	LYS	1	1.001	1.010	46.502	-6.249	-6.249	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.021	-0.044	48.023	-0.081	-0.081	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.060	0.044	42.532	0.072	0.072	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.916	0.952	40.237	-7.670	-7.670	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.013	0.014	44.479	-0.080	-0.080	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.070	0.029	46.160	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.028	0.007	47.504	-0.033	-0.033	0.000	0.000	0.000	0.000
121	A	121	GLN	0	0.089	0.047	48.786	0.084	0.084	0.000	0.000	0.000	0.000
122	A	122	GLN	0	0.058	0.021	49.806	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	123	ILE	0	-0.091	-0.054	45.020	0.050	0.050	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.005	0.009	48.489	0.052	0.052	0.000	0.000	0.000	0.000
125	A	125	HIS	0	0.032	0.008	51.320	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.008	-0.003	49.005	-0.018	-0.018	0.000	0.000	0.000	0.000
127	A	127	ALA	0	-0.035	-0.005	48.464	0.034	0.034	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.016	0.003	49.827	0.013	0.013	0.000	0.000	0.000	0.000
129	A	129	GLN	0	0.018	0.027	53.081	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.058	-0.033	48.826	-0.033	-0.033	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.030	0.033	50.640	0.090	0.090	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.070	-0.048	45.870	0.183	0.183	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.863	-0.928	44.346	6.786	6.786	0.000	0.000	0.000	0.000
134	A	134	LYS	1	1.003	0.975	45.337	-6.577	-6.577	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.912	-0.968	40.829	7.564	7.564	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.010	0.002	40.823	0.213	0.213	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.071	0.046	41.361	0.200	0.200	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.961	0.998	39.448	-7.644	-7.644	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.014	0.013	36.232	0.180	0.180	0.000	0.000	0.000	0.000
140	A	140	TRP	0	-0.007	0.010	38.009	0.298	0.298	0.000	0.000	0.000	0.000
141	A	141	PHE	0	0.031	-0.006	39.325	0.178	0.178	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.070	-0.034	36.412	0.038	0.038	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.012	-0.011	33.823	0.372	0.372	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.774	0.881	35.362	-7.883	-7.883	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.918	0.954	37.551	-8.102	-8.102	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.026	-0.016	30.389	-0.072	-0.072	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.918	0.962	33.068	-8.836	-8.836	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.023	0.022	34.328	0.025	0.025	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.954	0.975	32.078	-9.780	-9.780	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.929	0.989	28.747	-10.370	-10.370	0.000	0.000	0.000	0.000

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