FMO DATABASE

FMODB ID: LZGQ9

Calculation Name: 2D6L-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D6L

Chain ID: X

ChEMBL ID:

UniProt ID: O08573

Base Structure: X-ray

Registration Date: 2023-06-22

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	152
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1539772.985623
FMO2-HF: Nuclear repulsion	1478370.368244
FMO2-HF: Total energy	-61402.617379
FMO2-MP2: Total energy	-61579.625989

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(X:-1:GLY)

Summations of interaction energy for fragment #1(X:-1:GLY)

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.
9.906	0.403	8.36	4.466	-3.323	-0.025

Interaction energy analysis for fragmet #1(X:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.034 / q_NPA : 0.029

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	X	1	MET	0	0.015	0.044	2.319	11.230	0.412	7.855	5.459	-2.496	-0.013
4	X	2	ALA	0	0.021	0.001	2.854	-3.206	-1.924	0.506	-0.988	-0.801	-0.012
5	X	3	LEU	0	-0.033	-0.028	5.018	-0.349	-0.316	-0.001	-0.005	-0.026	0.000
6	X	4	PHE	0	-0.005	0.005	6.918	0.274	0.274	0.000	0.000	0.000	0.000
7	X	5	SER	0	-0.001	-0.012	10.271	-0.142	-0.142	0.000	0.000	0.000	0.000
8	X	6	ALA	0	-0.008	-0.006	12.908	0.064	0.064	0.000	0.000	0.000	0.000
9	X	7	GLN	0	0.019	0.027	15.567	0.049	0.049	0.000	0.000	0.000	0.000
10	X	8	SER	0	-0.016	-0.017	16.328	-0.039	-0.039	0.000	0.000	0.000	0.000
11	X	9	PRO	0	-0.004	0.013	15.315	-0.019	-0.019	0.000	0.000	0.000	0.000
12	X	10	TYR	0	-0.012	-0.019	17.248	0.056	0.056	0.000	0.000	0.000	0.000
13	X	11	ILE	0	0.016	-0.009	17.822	-0.042	-0.042	0.000	0.000	0.000	0.000
14	X	12	ASN	0	-0.044	-0.033	20.457	0.011	0.011	0.000	0.000	0.000	0.000
15	X	13	PRO	0	-0.018	0.014	21.364	0.022	0.022	0.000	0.000	0.000	0.000
16	X	14	ILE	0	0.025	0.002	24.353	-0.007	-0.007	0.000	0.000	0.000	0.000
17	X	15	ILE	0	-0.042	-0.005	24.544	-0.005	-0.005	0.000	0.000	0.000	0.000
18	X	16	PRO	0	-0.035	-0.037	28.515	0.010	0.010	0.000	0.000	0.000	0.000
19	X	17	PHE	0	0.025	0.013	23.275	0.007	0.007	0.000	0.000	0.000	0.000
20	X	18	THR	0	-0.007	-0.010	27.234	-0.008	-0.008	0.000	0.000	0.000	0.000
21	X	19	GLY	0	-0.004	0.010	25.265	0.014	0.014	0.000	0.000	0.000	0.000
22	X	20	PRO	0	0.035	0.017	25.168	-0.012	-0.012	0.000	0.000	0.000	0.000
23	X	21	ILE	0	-0.036	-0.005	20.097	-0.028	-0.028	0.000	0.000	0.000	0.000
24	X	22	GLN	0	-0.003	-0.023	21.900	0.023	0.023	0.000	0.000	0.000	0.000
25	X	23	GLY	0	0.014	0.012	22.006	-0.009	-0.009	0.000	0.000	0.000	0.000
26	X	24	GLY	0	0.021	0.016	23.880	0.008	0.008	0.000	0.000	0.000	0.000
27	X	25	LEU	0	-0.071	-0.041	19.311	-0.023	-0.023	0.000	0.000	0.000	0.000
28	X	26	GLN	0	-0.001	-0.009	18.858	0.042	0.042	0.000	0.000	0.000	0.000
29	X	27	GLU	-1	-0.864	-0.908	16.875	-0.301	-0.301	0.000	0.000	0.000	0.000
30	X	28	GLY	0	-0.019	-0.024	13.779	0.021	0.021	0.000	0.000	0.000	0.000
31	X	29	LEU	0	-0.059	-0.018	12.655	-0.109	-0.109	0.000	0.000	0.000	0.000
32	X	30	GLN	0	0.013	-0.005	7.935	0.012	0.012	0.000	0.000	0.000	0.000
33	X	31	VAL	0	0.017	0.010	12.677	0.023	0.023	0.000	0.000	0.000	0.000
34	X	32	THR	0	-0.002	0.000	11.164	-0.098	-0.098	0.000	0.000	0.000	0.000
35	X	33	LEU	0	-0.024	-0.009	13.782	0.097	0.097	0.000	0.000	0.000	0.000
36	X	34	GLN	0	0.065	0.057	13.410	-0.141	-0.141	0.000	0.000	0.000	0.000
37	X	35	GLY	0	0.017	-0.011	16.273	0.072	0.072	0.000	0.000	0.000	0.000
38	X	36	THR	0	-0.055	-0.014	19.565	-0.014	-0.014	0.000	0.000	0.000	0.000
39	X	37	THR	0	0.026	0.027	22.365	0.015	0.015	0.000	0.000	0.000	0.000
40	X	38	LYS	1	0.947	0.987	24.800	0.197	0.197	0.000	0.000	0.000	0.000
41	X	39	SER	0	0.073	0.009	28.262	-0.010	-0.010	0.000	0.000	0.000	0.000
42	X	40	PHE	0	-0.005	-0.003	30.312	0.002	0.002	0.000	0.000	0.000	0.000
43	X	41	ALA	0	-0.026	-0.004	28.957	0.005	0.005	0.000	0.000	0.000	0.000
44	X	42	GLN	0	0.070	0.023	30.972	-0.004	-0.004	0.000	0.000	0.000	0.000
45	X	43	ARG	1	0.878	0.917	30.113	0.165	0.165	0.000	0.000	0.000	0.000
46	X	44	PHE	0	-0.058	-0.014	22.485	0.010	0.010	0.000	0.000	0.000	0.000
47	X	45	VAL	0	0.011	0.009	27.246	-0.001	-0.001	0.000	0.000	0.000	0.000
48	X	46	VAL	0	-0.006	0.009	21.281	-0.002	-0.002	0.000	0.000	0.000	0.000
49	X	47	ASN	0	0.066	0.048	24.649	-0.008	-0.008	0.000	0.000	0.000	0.000
50	X	48	PHE	0	0.039	0.024	19.283	-0.006	-0.006	0.000	0.000	0.000	0.000
51	X	49	GLN	0	-0.062	-0.062	25.029	0.005	0.005	0.000	0.000	0.000	0.000
52	X	50	ASN	0	0.088	0.051	27.910	-0.020	-0.020	0.000	0.000	0.000	0.000
53	X	51	SER	0	-0.010	-0.003	30.104	0.015	0.015	0.000	0.000	0.000	0.000
54	X	52	PHE	0	0.060	0.015	31.373	-0.010	-0.010	0.000	0.000	0.000	0.000
55	X	53	ASN	0	-0.016	-0.010	32.874	-0.007	-0.007	0.000	0.000	0.000	0.000
56	X	54	GLY	0	0.033	0.032	32.623	0.001	0.001	0.000	0.000	0.000	0.000
57	X	55	ASN	0	-0.026	-0.029	33.667	-0.002	-0.002	0.000	0.000	0.000	0.000
58	X	56	ASP	-1	-0.841	-0.919	32.956	-0.137	-0.137	0.000	0.000	0.000	0.000
59	X	57	ILE	0	-0.093	-0.036	28.419	-0.009	-0.009	0.000	0.000	0.000	0.000
60	X	58	ALA	0	0.085	0.040	26.357	0.003	0.003	0.000	0.000	0.000	0.000
61	X	59	PHE	0	-0.019	-0.011	21.087	-0.007	-0.007	0.000	0.000	0.000	0.000
62	X	60	HIS	0	-0.068	-0.036	25.832	-0.005	-0.005	0.000	0.000	0.000	0.000
63	X	61	PHE	0	0.054	0.017	21.373	-0.005	-0.005	0.000	0.000	0.000	0.000
64	X	62	ASN	0	0.003	-0.010	25.420	0.015	0.015	0.000	0.000	0.000	0.000
65	X	63	PRO	0	0.026	0.008	24.337	0.015	0.015	0.000	0.000	0.000	0.000
66	X	64	ARG	1	0.841	0.915	27.144	0.203	0.203	0.000	0.000	0.000	0.000
67	X	65	PHE	0	-0.020	-0.028	25.866	-0.002	-0.002	0.000	0.000	0.000	0.000
68	X	66	GLU	-1	-0.817	-0.908	31.364	-0.153	-0.153	0.000	0.000	0.000	0.000
69	X	67	GLU	-1	-0.935	-0.973	33.893	-0.151	-0.151	0.000	0.000	0.000	0.000
70	X	68	GLY	0	0.010	0.016	33.726	0.000	0.000	0.000	0.000	0.000	0.000
71	X	69	GLY	0	-0.066	-0.032	29.959	-0.010	-0.010	0.000	0.000	0.000	0.000
72	X	70	TYR	0	-0.005	0.002	28.748	-0.005	-0.005	0.000	0.000	0.000	0.000
73	X	71	VAL	0	-0.001	-0.007	24.354	-0.004	-0.004	0.000	0.000	0.000	0.000
74	X	72	VAL	0	-0.016	0.013	27.592	0.004	0.004	0.000	0.000	0.000	0.000
75	X	73	CYS	0	-0.034	-0.006	25.409	-0.029	-0.029	0.000	0.000	0.000	0.000
76	X	74	ASN	0	0.034	0.016	27.863	0.016	0.016	0.000	0.000	0.000	0.000
77	X	75	THR	0	0.026	0.029	29.068	-0.018	-0.018	0.000	0.000	0.000	0.000
78	X	76	LYS	1	0.840	0.948	31.157	0.167	0.167	0.000	0.000	0.000	0.000
79	X	77	GLN	0	0.046	0.019	33.431	-0.010	-0.010	0.000	0.000	0.000	0.000
80	X	78	ASN	0	-0.008	0.008	35.948	0.006	0.006	0.000	0.000	0.000	0.000
81	X	79	GLY	0	0.009	-0.006	37.562	0.006	0.006	0.000	0.000	0.000	0.000
82	X	80	GLN	0	-0.061	-0.039	38.455	0.001	0.001	0.000	0.000	0.000	0.000
83	X	81	TRP	0	-0.017	-0.014	31.564	-0.008	-0.008	0.000	0.000	0.000	0.000
84	X	82	GLY	0	0.045	0.036	34.926	0.008	0.008	0.000	0.000	0.000	0.000
85	X	83	PRO	0	0.011	0.007	34.256	0.000	0.000	0.000	0.000	0.000	0.000
86	X	84	GLU	-1	-0.847	-0.932	32.640	-0.184	-0.184	0.000	0.000	0.000	0.000
87	X	85	GLU	-1	-0.843	-0.905	27.506	-0.233	-0.233	0.000	0.000	0.000	0.000
88	X	86	ARG	1	0.863	0.926	29.159	0.152	0.152	0.000	0.000	0.000	0.000
89	X	87	LYS	1	0.928	0.989	22.915	0.351	0.351	0.000	0.000	0.000	0.000
90	X	88	MET	0	0.022	0.011	27.741	-0.008	-0.008	0.000	0.000	0.000	0.000
91	X	89	GLN	0	0.007	-0.023	23.585	-0.015	-0.015	0.000	0.000	0.000	0.000
92	X	90	MET	0	0.002	0.020	25.681	-0.023	-0.023	0.000	0.000	0.000	0.000
93	X	91	PRO	0	-0.042	-0.003	20.144	0.009	0.009	0.000	0.000	0.000	0.000
94	X	92	PHE	0	0.014	0.001	19.415	-0.034	-0.034	0.000	0.000	0.000	0.000
95	X	93	GLN	0	0.024	0.001	22.758	0.046	0.046	0.000	0.000	0.000	0.000
96	X	94	LYS	1	0.919	0.953	24.728	0.169	0.169	0.000	0.000	0.000	0.000
97	X	95	GLY	0	0.005	-0.007	26.775	0.008	0.008	0.000	0.000	0.000	0.000
98	X	96	MET	0	-0.018	0.015	21.813	0.008	0.008	0.000	0.000	0.000	0.000
99	X	97	PRO	0	-0.029	-0.030	18.153	-0.008	-0.008	0.000	0.000	0.000	0.000
100	X	98	PHE	0	-0.037	-0.016	17.179	-0.003	-0.003	0.000	0.000	0.000	0.000
101	X	99	GLU	-1	-0.874	-0.950	9.877	-1.658	-1.658	0.000	0.000	0.000	0.000
102	X	100	LEU	0	-0.046	-0.019	14.449	-0.029	-0.029	0.000	0.000	0.000	0.000
103	X	101	CYS	0	0.007	0.009	10.548	0.042	0.042	0.000	0.000	0.000	0.000
104	X	102	PHE	0	0.006	0.013	14.070	0.033	0.033	0.000	0.000	0.000	0.000
105	X	103	LEU	0	0.024	0.007	11.186	-0.023	-0.023	0.000	0.000	0.000	0.000
106	X	104	VAL	0	0.002	0.009	14.679	0.075	0.075	0.000	0.000	0.000	0.000
107	X	105	GLN	0	0.020	0.015	14.869	-0.093	-0.093	0.000	0.000	0.000	0.000
108	X	106	ARG	1	0.896	0.915	17.646	0.212	0.212	0.000	0.000	0.000	0.000
109	X	107	SER	0	0.028	0.014	20.933	0.024	0.024	0.000	0.000	0.000	0.000
110	X	108	GLU	-1	-0.916	-0.965	19.329	-0.319	-0.319	0.000	0.000	0.000	0.000
111	X	109	PHE	0	0.031	0.027	18.809	-0.032	-0.032	0.000	0.000	0.000	0.000
112	X	110	LYS	1	0.918	0.959	15.069	0.517	0.517	0.000	0.000	0.000	0.000
113	X	111	VAL	0	-0.011	0.001	16.270	-0.055	-0.055	0.000	0.000	0.000	0.000
114	X	112	MET	0	-0.006	-0.004	10.934	0.086	0.086	0.000	0.000	0.000	0.000
115	X	113	VAL	0	0.016	0.008	14.758	0.014	0.014	0.000	0.000	0.000	0.000
116	X	114	ASN	0	0.005	-0.012	13.576	-0.012	-0.012	0.000	0.000	0.000	0.000
117	X	115	LYS	1	0.922	0.962	6.489	2.461	2.461	0.000	0.000	0.000	0.000
118	X	116	LYS	1	0.956	0.996	11.137	0.547	0.547	0.000	0.000	0.000	0.000
119	X	117	PHE	0	0.012	0.001	14.117	0.013	0.013	0.000	0.000	0.000	0.000
120	X	118	PHE	0	-0.007	-0.007	15.746	0.069	0.069	0.000	0.000	0.000	0.000
121	X	119	VAL	0	-0.021	-0.029	19.127	0.064	0.064	0.000	0.000	0.000	0.000
122	X	120	GLN	0	0.015	-0.001	19.540	-0.064	-0.064	0.000	0.000	0.000	0.000
123	X	121	TYR	0	-0.027	-0.042	21.122	0.028	0.028	0.000	0.000	0.000	0.000
124	X	122	GLN	0	0.029	0.017	23.064	-0.016	-0.016	0.000	0.000	0.000	0.000
125	X	123	HIS	0	-0.032	-0.019	21.166	0.021	0.021	0.000	0.000	0.000	0.000
126	X	124	ARG	1	0.846	0.906	26.064	0.214	0.214	0.000	0.000	0.000	0.000
127	X	125	VAL	0	-0.021	-0.003	28.726	0.016	0.016	0.000	0.000	0.000	0.000
128	X	126	PRO	0	0.012	-0.005	27.648	-0.015	-0.015	0.000	0.000	0.000	0.000
129	X	127	TYR	0	0.035	0.016	21.609	0.000	0.000	0.000	0.000	0.000	0.000
130	X	128	HIS	0	0.025	0.017	24.580	-0.018	-0.018	0.000	0.000	0.000	0.000
131	X	129	LEU	0	-0.056	-0.030	25.539	0.008	0.008	0.000	0.000	0.000	0.000
132	X	130	VAL	0	-0.022	0.009	23.988	0.002	0.002	0.000	0.000	0.000	0.000
133	X	131	ASP	-1	-0.780	-0.869	24.888	-0.187	-0.187	0.000	0.000	0.000	0.000
134	X	132	THR	0	-0.054	-0.029	26.037	0.007	0.007	0.000	0.000	0.000	0.000
135	X	133	ILE	0	-0.019	-0.005	20.328	-0.015	-0.015	0.000	0.000	0.000	0.000
136	X	134	ALA	0	0.020	0.003	24.393	0.018	0.018	0.000	0.000	0.000	0.000
137	X	135	VAL	0	-0.010	-0.001	22.730	-0.017	-0.017	0.000	0.000	0.000	0.000
138	X	136	SER	0	-0.007	-0.004	25.972	0.025	0.025	0.000	0.000	0.000	0.000
139	X	137	GLY	0	0.074	0.037	28.244	-0.014	-0.014	0.000	0.000	0.000	0.000
140	X	138	CYS	0	-0.058	-0.022	29.612	0.005	0.005	0.000	0.000	0.000	0.000
141	X	139	LEU	0	-0.004	-0.011	22.820	-0.009	-0.009	0.000	0.000	0.000	0.000
142	X	140	LYS	1	0.965	0.988	23.113	0.257	0.257	0.000	0.000	0.000	0.000
143	X	141	LEU	0	0.033	0.012	19.761	-0.029	-0.029	0.000	0.000	0.000	0.000
144	X	142	SER	0	-0.081	-0.042	17.912	0.032	0.032	0.000	0.000	0.000	0.000
145	X	143	PHE	0	0.037	0.007	12.695	0.039	0.039	0.000	0.000	0.000	0.000
146	X	144	ILE	0	0.009	0.014	16.622	-0.044	-0.044	0.000	0.000	0.000	0.000
147	X	145	THR	0	-0.010	-0.006	11.212	0.061	0.061	0.000	0.000	0.000	0.000
148	X	146	PHE	0	0.059	0.022	14.161	-0.046	-0.046	0.000	0.000	0.000	0.000
149	X	147	GLN	0	0.018	0.007	7.154	-0.152	-0.152	0.000	0.000	0.000	0.000
150	X	148	THR	0	0.048	0.032	11.243	-0.014	-0.014	0.000	0.000	0.000	0.000
151	X	149	GLN	0	0.054	0.011	7.338	-0.285	-0.285	0.000	0.000	0.000	0.000
152	X	150	ASN	0	-0.011	0.013	9.989	0.208	0.208	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:-1:GLY)