FMO DATABASE

FMODB ID: N9NQQ

Calculation Name: 2C35-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1100115.085708
FMO2-HF: Nuclear repulsion	1047440.792594
FMO2-HF: Total energy	-52674.293114
FMO2-MP2: Total energy	-52827.689648

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: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.
79.048	81.012	-0.02	-0.88	-1.064	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 : -1.011 / q_NPA : -1.018

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	-0.802	-0.894	3.786	20.855	22.573	-0.018	-0.861	-0.841	0.001
4	A	17	ALA	0	0.021	0.013	6.293	-1.122	-1.122	0.000	0.000	0.000	0.000
5	A	18	SER	0	-0.104	-0.056	9.411	-1.912	-1.912	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.049	-0.049	8.114	-1.926	-1.926	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.108	-0.060	10.666	0.362	0.362	0.000	0.000	0.000	0.000
8	A	21	ILE	0	-0.025	0.012	4.516	0.318	0.418	-0.001	-0.015	-0.084	0.000
9	A	22	PHE	0	0.014	-0.001	6.450	0.904	0.904	0.000	0.000	0.000	0.000
10	A	23	PRO	0	0.054	0.036	5.132	1.707	1.853	-0.001	-0.004	-0.139	0.000
11	A	24	LYS	1	0.809	0.881	6.082	-35.150	-35.150	0.000	0.000	0.000	0.000
12	A	25	GLU	-1	-0.919	-0.977	7.899	32.820	32.820	0.000	0.000	0.000	0.000
13	A	26	PHE	0	-0.076	-0.034	9.905	-3.685	-3.685	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.750	-0.842	9.612	28.561	28.561	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.082	-0.047	12.971	-1.792	-1.792	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.007	0.010	15.266	-1.270	-1.270	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.821	-0.898	16.954	13.405	13.405	0.000	0.000	0.000	0.000
18	A	31	THR	0	-0.042	-0.039	17.223	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.007	0.001	19.668	-0.699	-0.699	0.000	0.000	0.000	0.000
20	A	33	LEU	0	0.004	0.012	22.321	0.309	0.309	0.000	0.000	0.000	0.000
21	A	34	ASN	0	0.018	-0.005	22.624	-0.125	-0.125	0.000	0.000	0.000	0.000
22	A	35	SER	0	0.009	-0.011	25.554	-0.194	-0.194	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.760	-0.855	25.766	11.665	11.665	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.020	-0.004	23.279	-0.200	-0.200	0.000	0.000	0.000	0.000
25	A	38	HIS	0	0.021	-0.025	26.647	0.093	0.093	0.000	0.000	0.000	0.000
26	A	39	MET	0	-0.029	-0.012	29.709	-0.373	-0.373	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.006	-0.007	26.970	-0.224	-0.224	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.034	-0.025	26.264	-0.129	-0.129	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.881	-0.936	30.287	8.726	8.726	0.000	0.000	0.000	0.000
30	A	43	HIS	0	-0.031	-0.009	33.501	-0.342	-0.342	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.790	0.868	30.506	-9.969	-9.969	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.824	0.899	33.319	-8.549	-8.549	0.000	0.000	0.000	0.000
33	A	46	GLN	0	0.002	0.014	35.265	-0.154	-0.154	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.071	-0.053	34.656	0.023	0.023	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.044	-0.046	35.302	-0.157	-0.157	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.846	-0.903	37.405	8.007	8.007	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.104	-0.045	40.342	-0.202	-0.202	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.015	-0.017	41.101	0.118	0.118	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.894	-0.945	41.338	7.219	7.219	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.989	-0.985	42.267	7.658	7.658	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.762	-0.848	35.088	9.531	9.531	0.000	0.000	0.000	0.000
42	A	55	GLN	0	-0.089	-0.033	34.135	0.055	0.055	0.000	0.000	0.000	0.000
43	A	56	GLU	-1	-0.839	-0.901	35.207	8.918	8.918	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.014	-0.007	31.424	0.366	0.366	0.000	0.000	0.000	0.000
45	A	58	SER	0	0.007	-0.007	27.079	-0.034	-0.034	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.835	-0.923	27.928	10.900	10.900	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.004	-0.012	22.658	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	61	PHE	0	0.047	0.041	25.633	0.220	0.220	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.093	0.056	27.721	0.044	0.044	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.836	0.908	25.319	-11.404	-11.404	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.037	-0.032	23.816	0.231	0.231	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.000	0.002	26.077	0.017	0.017	0.000	0.000	0.000	0.000
53	A	66	ASN	0	0.001	-0.010	29.559	-0.330	-0.330	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.039	-0.014	22.142	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	68	THR	0	0.015	0.003	26.260	0.124	0.124	0.000	0.000	0.000	0.000
56	A	69	ALA	0	0.016	0.026	27.514	-0.143	-0.143	0.000	0.000	0.000	0.000
57	A	70	ARG	1	0.871	0.934	29.487	-9.945	-9.945	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.022	-0.008	26.271	-0.156	-0.156	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.017	0.027	28.319	0.161	0.161	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.942	0.974	26.080	-11.015	-11.015	0.000	0.000	0.000	0.000
61	A	74	PHE	0	-0.004	-0.001	28.515	-0.339	-0.339	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.885	0.933	33.201	-8.970	-8.970	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.016	0.012	35.749	-0.022	-0.022	0.000	0.000	0.000	0.000
64	A	77	ARG	1	1.042	1.004	34.999	-7.763	-7.763	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.912	-0.950	34.825	8.501	8.501	0.000	0.000	0.000	0.000
66	A	79	THR	0	-0.021	0.000	34.824	0.070	0.070	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.030	0.029	29.951	0.179	0.179	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.023	0.027	31.120	0.324	0.324	0.000	0.000	0.000	0.000
69	A	82	SER	0	-0.059	-0.035	32.111	0.122	0.122	0.000	0.000	0.000	0.000
70	A	83	VAL	0	0.019	0.010	28.642	0.067	0.067	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.801	0.862	23.791	-12.186	-12.186	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.022	-0.036	28.140	0.167	0.167	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.028	-0.007	30.340	0.078	0.078	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.008	-0.005	25.519	0.048	0.048	0.000	0.000	0.000	0.000
75	A	88	LEU	0	0.001	0.002	25.097	0.250	0.250	0.000	0.000	0.000	0.000
76	A	89	GLN	0	-0.122	-0.040	26.502	0.083	0.083	0.000	0.000	0.000	0.000
77	A	90	LYS	1	0.904	0.944	26.251	-10.163	-10.163	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.950	0.982	21.991	-12.267	-12.267	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.014	0.015	21.171	0.262	0.262	0.000	0.000	0.000	0.000
80	A	93	HIS	0	0.074	0.041	12.907	-1.012	-1.012	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.882	0.923	17.171	-15.533	-15.533	0.000	0.000	0.000	0.000
82	A	95	PHE	0	0.038	0.030	14.166	-0.487	-0.487	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.652	-0.773	16.718	15.147	15.147	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.026	0.001	18.937	-0.645	-0.645	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.025	-0.012	19.796	-0.511	-0.511	0.000	0.000	0.000	0.000
86	A	99	CYS	0	-0.040	-0.011	17.399	-0.509	-0.509	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.060	0.032	20.352	-0.446	-0.446	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.010	-0.003	23.355	-0.529	-0.529	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.009	0.010	21.335	-0.916	-0.916	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.023	-0.030	19.259	-0.403	-0.403	0.000	0.000	0.000	0.000
91	A	104	CYS	0	-0.129	-0.033	23.903	-0.478	-0.478	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.064	0.047	23.588	-0.251	-0.251	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.798	-0.920	26.345	8.946	8.946	0.000	0.000	0.000	0.000
94	A	107	THR	0	-0.015	0.009	28.263	-0.229	-0.229	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.059	0.021	26.838	0.389	0.389	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.946	-0.962	25.169	10.412	10.412	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.814	-0.909	23.877	10.908	10.908	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.022	-0.026	22.544	0.717	0.717	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.784	0.872	20.957	-10.628	-10.628	0.000	0.000	0.000	0.000
100	A	113	ALA	0	-0.035	-0.009	19.267	0.633	0.633	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.054	-0.031	18.010	0.683	0.683	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.053	-0.029	16.681	0.949	0.949	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.077	0.053	14.112	-0.213	-0.213	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.032	-0.039	14.438	-0.149	-0.149	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.055	-0.039	16.247	-0.314	-0.314	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.837	-0.918	19.139	11.393	11.393	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.039	-0.013	20.704	0.365	0.365	0.000	0.000	0.000	0.000
108	A	121	ARG	1	0.643	0.801	18.431	-14.665	-14.665	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.027	-0.044	23.848	-0.205	-0.205	0.000	0.000	0.000	0.000
110	A	123	GLU	-1	-0.901	-0.928	27.171	9.641	9.641	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.802	-0.895	27.613	10.291	10.291	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.941	-0.974	29.819	8.347	8.347	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.862	-0.933	30.198	9.757	9.757	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.039	-0.024	24.615	0.056	0.056	0.000	0.000	0.000	0.000
115	A	128	GLN	0	0.011	-0.024	28.718	0.310	0.310	0.000	0.000	0.000	0.000
116	A	129	GLN	0	-0.020	-0.001	31.147	-0.331	-0.331	0.000	0.000	0.000	0.000
117	A	130	ILE	0	-0.035	-0.012	27.513	-0.057	-0.057	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.017	-0.001	25.971	0.081	0.081	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.825	-0.906	29.859	8.601	8.601	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.843	-0.937	33.300	8.437	8.437	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.049	-0.020	27.337	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	135	GLN	0	-0.032	-0.036	30.499	-0.323	-0.323	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.060	-0.031	33.562	-0.276	-0.276	0.000	0.000	0.000	0.000
124	A	137	LYS	1	0.800	0.906	33.763	-8.813	-8.813	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.776	0.906	30.373	-9.264	-9.264	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.058	-0.026	34.587	-0.218	-0.218	0.000	0.000	0.000	0.000
127	A	140	PHE	0	0.004	-0.006	35.746	0.040	0.040	0.000	0.000	0.000	0.000
128	A	141	GLN	0	-0.014	0.001	37.696	0.023	0.023	0.000	0.000	0.000	0.000

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