FMO DATABASE

FMODB ID: JLQG9

Calculation Name: 2C35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C35

Chain ID: A

ChEMBL ID:

UniProt ID: O15514

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	128
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1100456.604715
FMO2-HF: Nuclear repulsion	1047781.670815
FMO2-HF: Total energy	-52674.9339
FMO2-MP2: Total energy	-52828.197761

3D Structure Molmil

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:14:GLU)

Summations of interaction energy for fragment #1(A:14:GLU)

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.
75.417	77.195	-0.01	-0.882	-0.886	0.001

Interaction energy analysis for fragmet #1(A:14:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -1.003 / q_NPA : -1.015

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	16	ASP	-1	-0.811	-0.891	3.635	20.390	22.055	-0.009	-0.866	-0.790	0.001
4	A	17	ALA	0	0.015	0.007	6.301	-1.169	-1.169	0.000	0.000	0.000	0.000
5	A	18	SER	0	-0.088	-0.061	9.584	-1.847	-1.847	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.054	-0.048	8.541	-1.954	-1.954	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.093	-0.046	10.957	0.174	0.174	0.000	0.000	0.000	0.000
8	A	21	ILE	0	-0.017	0.016	4.585	0.478	0.591	-0.001	-0.016	-0.096	0.000
9	A	22	PHE	0	0.029	0.003	7.010	-0.271	-0.271	0.000	0.000	0.000	0.000
10	A	23	PRO	0	0.056	0.040	5.649	2.711	2.711	0.000	0.000	0.000	0.000
11	A	24	LYS	1	0.829	0.895	6.605	-35.017	-35.017	0.000	0.000	0.000	0.000
12	A	25	GLU	-1	-0.925	-0.977	8.540	31.052	31.052	0.000	0.000	0.000	0.000
13	A	26	PHE	0	-0.046	-0.033	10.589	-3.141	-3.141	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.808	-0.872	9.545	27.592	27.592	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.058	-0.037	13.086	-1.795	-1.795	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.003	0.025	15.584	-1.247	-1.247	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.824	-0.897	17.262	13.538	13.538	0.000	0.000	0.000	0.000
18	A	31	THR	0	-0.033	-0.017	17.393	0.125	0.125	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.012	0.000	19.947	-0.694	-0.694	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.023	0.013	22.199	0.340	0.340	0.000	0.000	0.000	0.000
21	A	34	ASN	0	-0.016	-0.025	22.849	-0.017	-0.017	0.000	0.000	0.000	0.000
22	A	35	SER	0	0.012	-0.008	25.722	-0.187	-0.187	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.776	-0.856	25.888	11.470	11.470	0.000	0.000	0.000	0.000
24	A	37	VAL	0	0.005	-0.002	23.233	-0.177	-0.177	0.000	0.000	0.000	0.000
25	A	38	HIS	0	-0.022	-0.027	26.561	0.073	0.073	0.000	0.000	0.000	0.000
26	A	39	MET	0	-0.017	-0.007	29.798	-0.337	-0.337	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.003	0.000	26.782	-0.217	-0.217	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.023	-0.009	26.066	-0.089	-0.089	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.819	-0.906	30.084	8.617	8.617	0.000	0.000	0.000	0.000
30	A	43	HIS	0	-0.027	-0.006	33.284	-0.320	-0.320	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.787	0.856	30.231	-9.857	-9.857	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.801	0.893	33.080	-8.511	-8.511	0.000	0.000	0.000	0.000
33	A	46	GLN	0	0.038	0.030	35.065	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.082	-0.053	34.314	0.048	0.048	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.082	-0.055	35.401	-0.031	-0.031	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.848	-0.930	37.540	8.000	8.000	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.089	-0.040	40.355	-0.285	-0.285	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.038	-0.012	40.837	0.161	0.161	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.896	-0.962	41.130	7.238	7.238	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.952	-0.968	41.980	7.529	7.529	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.821	-0.844	34.615	9.510	9.510	0.000	0.000	0.000	0.000
42	A	55	GLN	0	-0.066	-0.035	33.818	0.010	0.010	0.000	0.000	0.000	0.000
43	A	56	GLU	-1	-0.851	-0.919	34.892	8.850	8.850	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.005	0.004	31.154	0.339	0.339	0.000	0.000	0.000	0.000
45	A	58	SER	0	0.004	-0.007	26.646	-0.014	-0.014	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.811	-0.909	27.958	10.780	10.780	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.014	-0.009	22.354	0.014	0.014	0.000	0.000	0.000	0.000
48	A	61	PHE	0	0.052	0.044	25.434	0.268	0.268	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.069	0.035	27.368	-0.028	-0.028	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.831	0.905	25.211	-11.365	-11.365	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.021	-0.020	23.525	0.124	0.124	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.030	0.021	25.753	0.021	0.021	0.000	0.000	0.000	0.000
53	A	66	ASN	0	-0.030	-0.027	29.230	-0.364	-0.364	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.032	-0.015	21.542	-0.112	-0.112	0.000	0.000	0.000	0.000
55	A	68	THR	0	0.003	-0.015	25.916	0.123	0.123	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.018	0.016	27.185	-0.157	-0.157	0.000	0.000	0.000	0.000
57	A	70	ARG	1	0.867	0.935	28.722	-9.935	-9.935	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.007	-0.010	25.700	-0.174	-0.174	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.004	0.034	27.721	0.135	0.135	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.917	0.961	25.328	-11.082	-11.082	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.017	0.010	28.045	-0.290	-0.290	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.874	0.930	32.566	-8.958	-8.958	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.024	0.009	35.499	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	77	ARG	1	0.948	0.951	34.615	-7.716	-7.716	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.805	-0.885	34.917	8.327	8.327	0.000	0.000	0.000	0.000
66	A	79	THR	0	-0.040	-0.004	34.590	0.029	0.029	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.029	0.025	29.995	0.177	0.177	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.015	0.015	31.430	0.281	0.281	0.000	0.000	0.000	0.000
69	A	82	SER	0	-0.073	-0.037	32.649	0.090	0.090	0.000	0.000	0.000	0.000
70	A	83	VAL	0	0.044	0.022	28.444	0.037	0.037	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.765	0.839	23.491	-12.170	-12.170	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.034	-0.051	28.283	0.196	0.196	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.029	0.001	30.610	0.015	0.015	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.017	0.002	25.384	0.076	0.076	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.005	-0.004	25.064	0.268	0.268	0.000	0.000	0.000	0.000
76	A	89	GLN	0	-0.113	-0.039	26.730	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	90	LYS	1	0.862	0.917	26.441	-10.164	-10.164	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.949	0.988	22.188	-12.143	-12.143	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.010	0.011	20.977	0.280	0.280	0.000	0.000	0.000	0.000
80	A	93	HIS	0	0.088	0.045	12.895	-1.016	-1.016	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.863	0.901	17.503	-15.846	-15.846	0.000	0.000	0.000	0.000
82	A	95	PHE	0	0.039	0.025	14.028	-0.489	-0.489	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.666	-0.776	16.932	15.306	15.306	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.018	0.005	18.994	-0.630	-0.630	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.023	-0.002	19.731	-0.551	-0.551	0.000	0.000	0.000	0.000
86	A	99	CYS	0	-0.050	-0.016	17.238	-0.599	-0.599	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.060	0.026	19.959	-0.503	-0.503	0.000	0.000	0.000	0.000
88	A	101	ALA	0	0.033	0.019	23.051	-0.506	-0.506	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.013	0.022	21.116	-0.924	-0.924	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.017	-0.015	19.040	-0.345	-0.345	0.000	0.000	0.000	0.000
91	A	104	CYS	0	-0.137	-0.056	23.495	-0.527	-0.527	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.051	0.034	23.706	-0.234	-0.234	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.819	-0.895	26.348	8.970	8.970	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.041	-0.035	28.242	-0.223	-0.223	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.045	0.014	26.837	0.396	0.396	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.941	-0.970	25.220	10.389	10.389	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.789	-0.877	23.742	10.731	10.731	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.011	-0.014	22.389	0.696	0.696	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.807	0.878	20.762	-10.544	-10.544	0.000	0.000	0.000	0.000
100	A	113	ALA	0	-0.031	-0.015	19.242	0.607	0.607	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.071	-0.033	18.094	0.576	0.576	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.055	-0.029	16.453	0.877	0.877	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.058	0.037	14.177	-0.242	-0.242	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.026	-0.031	14.449	-0.189	-0.189	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.043	-0.025	16.354	-0.279	-0.279	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.809	-0.894	19.373	11.205	11.205	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.038	-0.013	21.133	0.347	0.347	0.000	0.000	0.000	0.000
108	A	121	ARG	1	0.617	0.778	18.066	-14.774	-14.774	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.034	-0.041	23.617	-0.149	-0.149	0.000	0.000	0.000	0.000
110	A	123	GLU	-1	-0.886	-0.930	27.183	9.597	9.597	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.799	-0.902	27.372	10.487	10.487	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.935	-0.963	29.632	8.338	8.338	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.864	-0.924	30.032	9.695	9.695	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.044	-0.021	24.541	0.076	0.076	0.000	0.000	0.000	0.000
115	A	128	GLN	0	0.010	-0.011	28.535	0.290	0.290	0.000	0.000	0.000	0.000
116	A	129	GLN	0	-0.012	-0.004	31.061	-0.251	-0.251	0.000	0.000	0.000	0.000
117	A	130	ILE	0	-0.043	-0.025	27.201	-0.036	-0.036	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.019	0.002	25.905	0.135	0.135	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.809	-0.898	29.857	8.541	8.541	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.822	-0.901	32.965	8.405	8.405	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.040	-0.029	26.883	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	135	GLN	0	-0.048	-0.041	30.346	-0.325	-0.325	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.072	-0.047	33.345	-0.262	-0.262	0.000	0.000	0.000	0.000
124	A	137	LYS	1	0.811	0.907	33.225	-8.785	-8.785	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.774	0.886	29.820	-9.246	-9.246	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.046	-0.020	34.096	-0.230	-0.230	0.000	0.000	0.000	0.000
127	A	140	PHE	0	0.022	0.014	35.150	0.080	0.080	0.000	0.000	0.000	0.000
128	A	141	GLN	0	-0.055	-0.025	36.841	0.006	0.006	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLU)