FMO DATABASE

FMODB ID: 859MY

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	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	128
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1100421.827927
FMO2-HF: Nuclear repulsion	1047748.673556
FMO2-HF: Total energy	-52673.154371
FMO2-MP2: Total energy	-52826.60009

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.
78.669	80.889	-0.019	-0.93	-1.271	0.002

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 : -1.007 / 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	-0.805	-0.908	3.740	20.578	22.353	-0.016	-0.895	-0.864	0.002
4	A	17	ALA	0	0.014	0.016	6.254	-1.174	-1.174	0.000	0.000	0.000	0.000
5	A	18	SER	0	-0.111	-0.070	9.240	-1.850	-1.850	0.000	0.000	0.000	0.000
6	A	19	GLN	0	-0.023	-0.019	8.015	-2.106	-2.106	0.000	0.000	0.000	0.000
7	A	20	LEU	0	-0.118	-0.067	10.455	0.351	0.351	0.000	0.000	0.000	0.000
8	A	21	ILE	0	-0.017	0.020	4.277	0.250	0.381	-0.001	-0.021	-0.109	0.000
9	A	22	PHE	0	0.002	-0.010	6.173	0.939	0.939	0.000	0.000	0.000	0.000
10	A	23	PRO	0	0.042	0.035	4.594	1.677	1.918	-0.001	-0.014	-0.226	0.000
11	A	24	LYS	1	0.846	0.896	5.579	-36.821	-36.748	-0.001	0.000	-0.072	0.000
12	A	25	GLU	-1	-0.914	-0.975	7.494	34.281	34.281	0.000	0.000	0.000	0.000
13	A	26	PHE	0	-0.076	-0.036	9.394	-3.971	-3.971	0.000	0.000	0.000	0.000
14	A	27	GLU	-1	-0.786	-0.856	9.318	29.365	29.365	0.000	0.000	0.000	0.000
15	A	28	THR	0	-0.077	-0.055	12.543	-1.951	-1.951	0.000	0.000	0.000	0.000
16	A	29	ALA	0	-0.009	0.017	14.801	-1.319	-1.319	0.000	0.000	0.000	0.000
17	A	30	GLU	-1	-0.972	-1.000	16.450	13.454	13.454	0.000	0.000	0.000	0.000
18	A	31	THR	0	-0.052	-0.036	16.910	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	32	LEU	0	0.029	0.009	19.420	-0.708	-0.708	0.000	0.000	0.000	0.000
20	A	33	LEU	0	-0.002	0.016	22.122	0.310	0.310	0.000	0.000	0.000	0.000
21	A	34	ASN	0	0.015	-0.004	22.466	-0.331	-0.331	0.000	0.000	0.000	0.000
22	A	35	SER	0	0.017	-0.003	25.577	-0.181	-0.181	0.000	0.000	0.000	0.000
23	A	36	GLU	-1	-0.772	-0.871	25.575	11.802	11.802	0.000	0.000	0.000	0.000
24	A	37	VAL	0	-0.022	0.002	23.413	-0.186	-0.186	0.000	0.000	0.000	0.000
25	A	38	HIS	0	0.033	-0.016	26.621	0.041	0.041	0.000	0.000	0.000	0.000
26	A	39	MET	0	0.007	0.011	29.733	-0.320	-0.320	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.012	-0.005	26.354	-0.239	-0.239	0.000	0.000	0.000	0.000
28	A	41	LEU	0	-0.038	-0.027	26.327	-0.132	-0.132	0.000	0.000	0.000	0.000
29	A	42	GLU	-1	-0.926	-0.964	30.170	8.825	8.825	0.000	0.000	0.000	0.000
30	A	43	HIS	0	-0.008	-0.003	33.000	-0.348	-0.348	0.000	0.000	0.000	0.000
31	A	44	ARG	1	0.905	0.958	29.924	-10.331	-10.331	0.000	0.000	0.000	0.000
32	A	45	LYS	1	0.903	0.957	32.885	-8.716	-8.716	0.000	0.000	0.000	0.000
33	A	46	GLN	0	-0.008	0.009	35.123	-0.177	-0.177	0.000	0.000	0.000	0.000
34	A	47	GLN	0	-0.091	-0.058	34.127	0.024	0.024	0.000	0.000	0.000	0.000
35	A	48	ASN	0	-0.049	-0.052	34.984	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	49	GLU	-1	-0.902	-0.950	37.038	8.037	8.037	0.000	0.000	0.000	0.000
37	A	50	SER	0	-0.116	-0.052	40.153	-0.210	-0.210	0.000	0.000	0.000	0.000
38	A	51	ALA	0	-0.012	-0.013	40.495	0.114	0.114	0.000	0.000	0.000	0.000
39	A	52	GLU	-1	-0.893	-0.945	40.824	7.279	7.279	0.000	0.000	0.000	0.000
40	A	53	ASP	-1	-0.983	-0.985	41.765	7.703	7.703	0.000	0.000	0.000	0.000
41	A	54	GLU	-1	-0.854	-0.917	35.554	9.446	9.446	0.000	0.000	0.000	0.000
42	A	55	GLN	0	-0.095	-0.038	33.714	0.051	0.051	0.000	0.000	0.000	0.000
43	A	56	GLU	-1	-0.846	-0.899	35.386	8.994	8.994	0.000	0.000	0.000	0.000
44	A	57	LEU	0	-0.023	-0.019	31.422	0.397	0.397	0.000	0.000	0.000	0.000
45	A	58	SER	0	0.000	-0.009	27.137	-0.054	-0.054	0.000	0.000	0.000	0.000
46	A	59	GLU	-1	-0.882	-0.959	27.881	11.077	11.077	0.000	0.000	0.000	0.000
47	A	60	VAL	0	-0.004	-0.010	22.822	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	61	PHE	0	0.032	0.031	25.644	0.253	0.253	0.000	0.000	0.000	0.000
49	A	62	MET	0	0.087	0.051	27.738	0.016	0.016	0.000	0.000	0.000	0.000
50	A	63	LYS	1	0.897	0.945	25.561	-11.637	-11.637	0.000	0.000	0.000	0.000
51	A	64	THR	0	-0.029	-0.019	23.993	0.243	0.243	0.000	0.000	0.000	0.000
52	A	65	LEU	0	0.002	0.003	26.091	0.008	0.008	0.000	0.000	0.000	0.000
53	A	66	ASN	0	0.023	-0.004	29.575	-0.253	-0.253	0.000	0.000	0.000	0.000
54	A	67	TYR	0	-0.044	-0.015	22.321	-0.132	-0.132	0.000	0.000	0.000	0.000
55	A	68	THR	0	0.025	0.009	26.621	0.138	0.138	0.000	0.000	0.000	0.000
56	A	69	ALA	0	-0.013	0.012	27.530	-0.158	-0.158	0.000	0.000	0.000	0.000
57	A	70	ARG	1	0.872	0.939	29.438	-10.049	-10.049	0.000	0.000	0.000	0.000
58	A	71	PHE	0	-0.023	-0.009	26.157	-0.173	-0.173	0.000	0.000	0.000	0.000
59	A	72	SER	0	-0.020	0.015	28.270	0.177	0.177	0.000	0.000	0.000	0.000
60	A	73	ARG	1	0.988	0.997	26.862	-10.877	-10.877	0.000	0.000	0.000	0.000
61	A	74	PHE	0	0.004	0.002	28.510	-0.371	-0.371	0.000	0.000	0.000	0.000
62	A	75	LYS	1	0.882	0.933	33.175	-9.060	-9.060	0.000	0.000	0.000	0.000
63	A	76	ASN	0	0.040	0.043	35.714	0.000	0.000	0.000	0.000	0.000	0.000
64	A	77	ARG	1	1.025	0.987	34.736	-7.857	-7.857	0.000	0.000	0.000	0.000
65	A	78	GLU	-1	-0.905	-0.946	34.564	8.623	8.623	0.000	0.000	0.000	0.000
66	A	79	THR	0	-0.028	-0.022	34.807	0.088	0.088	0.000	0.000	0.000	0.000
67	A	80	ILE	0	0.043	0.040	29.834	0.168	0.168	0.000	0.000	0.000	0.000
68	A	81	ALA	0	0.028	0.030	30.856	0.335	0.335	0.000	0.000	0.000	0.000
69	A	82	SER	0	-0.067	-0.033	31.857	0.123	0.123	0.000	0.000	0.000	0.000
70	A	83	VAL	0	0.020	0.013	28.410	0.055	0.055	0.000	0.000	0.000	0.000
71	A	84	ARG	1	0.876	0.915	22.844	-12.457	-12.457	0.000	0.000	0.000	0.000
72	A	85	SER	0	-0.021	-0.053	27.889	0.187	0.187	0.000	0.000	0.000	0.000
73	A	86	LEU	0	-0.018	0.000	29.850	0.083	0.083	0.000	0.000	0.000	0.000
74	A	87	LEU	0	0.002	-0.009	25.129	0.048	0.048	0.000	0.000	0.000	0.000
75	A	88	LEU	0	-0.021	-0.005	24.992	0.271	0.271	0.000	0.000	0.000	0.000
76	A	89	GLN	0	-0.112	-0.039	26.278	0.059	0.059	0.000	0.000	0.000	0.000
77	A	90	LYS	1	0.970	0.990	25.906	-10.269	-10.269	0.000	0.000	0.000	0.000
78	A	91	LYS	1	0.945	0.983	21.572	-12.517	-12.517	0.000	0.000	0.000	0.000
79	A	92	LEU	0	0.010	0.009	20.928	0.276	0.276	0.000	0.000	0.000	0.000
80	A	93	HIS	0	0.067	0.045	12.476	-1.298	-1.298	0.000	0.000	0.000	0.000
81	A	94	LYS	1	0.984	0.995	16.739	-15.703	-15.703	0.000	0.000	0.000	0.000
82	A	95	PHE	0	0.038	0.018	13.812	-0.474	-0.474	0.000	0.000	0.000	0.000
83	A	96	GLU	-1	-0.662	-0.788	16.448	15.257	15.257	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.009	0.008	18.665	-0.662	-0.662	0.000	0.000	0.000	0.000
85	A	98	ALA	0	0.015	-0.018	19.461	-0.540	-0.540	0.000	0.000	0.000	0.000
86	A	99	CYS	0	-0.041	-0.023	17.002	-0.427	-0.427	0.000	0.000	0.000	0.000
87	A	100	LEU	0	0.040	0.029	20.306	-0.471	-0.471	0.000	0.000	0.000	0.000
88	A	101	ALA	0	-0.010	-0.003	23.312	-0.539	-0.539	0.000	0.000	0.000	0.000
89	A	102	ASN	0	0.000	-0.006	21.145	-0.900	-0.900	0.000	0.000	0.000	0.000
90	A	103	LEU	0	-0.054	-0.041	19.381	-0.376	-0.376	0.000	0.000	0.000	0.000
91	A	104	CYS	0	-0.132	-0.034	23.859	-0.494	-0.494	0.000	0.000	0.000	0.000
92	A	105	PRO	0	0.047	0.039	23.930	-0.263	-0.263	0.000	0.000	0.000	0.000
93	A	106	GLU	-1	-0.936	-0.996	26.307	9.013	9.013	0.000	0.000	0.000	0.000
94	A	107	THR	0	0.001	0.013	28.210	-0.216	-0.216	0.000	0.000	0.000	0.000
95	A	108	ALA	0	0.071	0.020	26.818	0.401	0.401	0.000	0.000	0.000	0.000
96	A	109	GLU	-1	-0.946	-0.973	25.143	10.571	10.571	0.000	0.000	0.000	0.000
97	A	110	GLU	-1	-0.818	-0.905	23.852	11.104	11.104	0.000	0.000	0.000	0.000
98	A	111	SER	0	-0.038	-0.031	22.514	0.735	0.735	0.000	0.000	0.000	0.000
99	A	112	LYS	1	0.870	0.945	20.944	-10.786	-10.786	0.000	0.000	0.000	0.000
100	A	113	ALA	0	-0.033	-0.006	19.243	0.643	0.643	0.000	0.000	0.000	0.000
101	A	114	LEU	0	-0.062	-0.037	17.984	0.711	0.711	0.000	0.000	0.000	0.000
102	A	115	ILE	0	-0.057	-0.026	16.665	0.968	0.968	0.000	0.000	0.000	0.000
103	A	116	PRO	0	0.084	0.058	14.147	-0.209	-0.209	0.000	0.000	0.000	0.000
104	A	117	SER	0	-0.020	-0.030	14.460	-0.109	-0.109	0.000	0.000	0.000	0.000
105	A	118	LEU	0	-0.051	-0.034	16.222	-0.314	-0.314	0.000	0.000	0.000	0.000
106	A	119	GLU	-1	-0.881	-0.944	19.121	11.801	11.801	0.000	0.000	0.000	0.000
107	A	120	GLY	0	-0.043	-0.021	20.687	0.347	0.347	0.000	0.000	0.000	0.000
108	A	121	ARG	1	0.665	0.806	18.180	-14.845	-14.845	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.027	-0.038	23.642	-0.153	-0.153	0.000	0.000	0.000	0.000
110	A	123	GLU	-1	-0.899	-0.930	27.150	9.799	9.799	0.000	0.000	0.000	0.000
111	A	124	ASP	-1	-0.875	-0.936	28.021	10.175	10.175	0.000	0.000	0.000	0.000
112	A	125	GLU	-1	-0.956	-0.989	29.797	8.343	8.343	0.000	0.000	0.000	0.000
113	A	126	GLU	-1	-0.915	-0.969	30.017	10.022	10.022	0.000	0.000	0.000	0.000
114	A	127	LEU	0	-0.032	-0.021	24.625	0.047	0.047	0.000	0.000	0.000	0.000
115	A	128	GLN	0	0.009	-0.021	28.689	0.300	0.300	0.000	0.000	0.000	0.000
116	A	129	GLN	0	0.013	0.013	31.117	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	130	ILE	0	-0.021	-0.004	27.430	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	131	LEU	0	-0.030	-0.001	25.989	0.078	0.078	0.000	0.000	0.000	0.000
119	A	132	ASP	-1	-0.845	-0.928	29.821	8.654	8.654	0.000	0.000	0.000	0.000
120	A	133	ASP	-1	-0.934	-0.977	32.923	8.592	8.592	0.000	0.000	0.000	0.000
121	A	134	ILE	0	-0.076	-0.037	27.418	-0.110	-0.110	0.000	0.000	0.000	0.000
122	A	135	GLN	0	0.031	-0.008	30.262	-0.346	-0.346	0.000	0.000	0.000	0.000
123	A	136	THR	0	-0.022	-0.003	33.520	-0.275	-0.275	0.000	0.000	0.000	0.000
124	A	137	LYS	1	0.860	0.936	33.657	-8.877	-8.877	0.000	0.000	0.000	0.000
125	A	138	ARG	1	0.879	0.971	31.103	-9.166	-9.166	0.000	0.000	0.000	0.000
126	A	139	SER	0	-0.066	-0.028	34.540	-0.244	-0.244	0.000	0.000	0.000	0.000
127	A	140	PHE	0	-0.006	-0.016	36.020	0.039	0.039	0.000	0.000	0.000	0.000
128	A	141	GLN	0	-0.014	0.000	37.427	0.044	0.044	0.000	0.000	0.000	0.000

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