FMO DATABASE

FMODB ID: K2RN3

Calculation Name: 2C35-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C35

Chain ID: B

ChEMBL ID:

UniProt ID: O15514

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptAll
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	171
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1558996.491442
FMO2-HF: Nuclear repulsion	1491248.75056
FMO2-HF: Total energy	-67747.740882
FMO2-MP2: Total energy	-67943.510615

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(B:1:MET)

Summations of interaction energy for fragment #1(B:1:MET)

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.
-31.775	-25.373	27.527	-13.732	-20.195	-0.119

Interaction energy analysis for fragmet #1(B:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.017

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	B	3	TYR	0	-0.031	-0.013	2.264	-6.696	-1.555	4.813	-3.278	-6.676	-0.017
4	B	4	HIS	0	0.016	0.017	4.837	0.317	0.375	-0.001	-0.006	-0.050	0.000
5	B	5	ILE	0	-0.012	0.002	8.122	-0.114	-0.114	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.029	-0.026	10.818	0.079	0.079	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.038	-0.002	12.571	-0.065	-0.065	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.778	-0.887	15.942	0.009	0.009	0.000	0.000	0.000	0.000
9	B	9	HIS	0	-0.044	-0.024	19.329	-0.006	-0.006	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.916	-0.966	21.922	0.010	0.010	0.000	0.000	0.000	0.000
11	B	11	ILE	0	-0.016	0.005	24.831	0.006	0.006	0.000	0.000	0.000	0.000
12	B	12	LEU	0	0.006	0.005	27.886	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	-0.023	-0.007	30.881	0.006	0.006	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.082	0.033	33.603	-0.008	-0.008	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.054	0.012	37.333	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.848	0.914	39.312	-0.052	-0.052	0.000	0.000	0.000	0.000
17	B	17	TYR	0	0.007	0.002	35.665	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	PHE	0	0.059	0.037	35.524	0.006	0.006	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.037	0.040	35.598	0.007	0.007	0.000	0.000	0.000	0.000
20	B	20	PRO	0	0.011	0.000	36.965	-0.004	-0.004	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.017	-0.006	33.592	0.002	0.002	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.048	0.044	33.051	0.007	0.007	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.044	0.023	30.258	0.004	0.004	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.010	0.006	29.187	0.020	0.020	0.000	0.000	0.000	0.000
25	B	25	THR	0	-0.039	-0.035	29.412	0.014	0.014	0.000	0.000	0.000	0.000
26	B	26	VAL	0	0.017	0.003	27.099	0.006	0.006	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.939	0.975	24.516	-0.177	-0.177	0.000	0.000	0.000	0.000
28	B	28	GLN	0	0.012	0.010	24.866	0.000	0.000	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.822	0.919	25.881	-0.114	-0.114	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.064	0.028	20.120	0.005	0.005	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.006	-0.004	20.284	-0.003	-0.003	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.032	-0.037	20.724	0.022	0.022	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.889	-0.935	22.019	0.130	0.130	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.017	-0.001	17.199	-0.011	-0.011	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.829	-0.892	16.134	0.448	0.448	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.012	0.002	14.824	-0.037	-0.037	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.095	-0.045	15.142	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	38	CYS	0	0.000	0.014	10.906	0.116	0.116	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.018	0.008	11.308	-0.145	-0.145	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.076	0.036	10.544	-0.005	-0.005	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.826	0.922	10.228	0.294	0.294	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.016	-0.020	9.394	-0.177	-0.177	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.024	0.033	6.997	-0.093	-0.093	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.071	0.018	7.409	-0.074	-0.074	0.000	0.000	0.000	0.000
45	B	45	VAL	0	-0.012	-0.012	9.062	0.064	0.064	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.038	-0.015	8.500	0.005	0.005	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.041	0.016	11.936	-0.054	-0.054	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.033	-0.018	13.849	-0.015	-0.015	0.000	0.000	0.000	0.000
49	B	49	THR	0	0.002	-0.014	13.335	0.007	0.007	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.050	-0.040	16.187	-0.022	-0.022	0.000	0.000	0.000	0.000
51	B	51	ILE	0	-0.001	0.011	18.641	-0.012	-0.012	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.793	-0.871	18.244	0.125	0.125	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.057	-0.050	21.447	-0.017	-0.017	0.000	0.000	0.000	0.000
54	B	54	ILE	0	0.003	0.018	24.392	0.003	0.003	0.000	0.000	0.000	0.000
55	B	55	GLY	0	0.039	0.027	27.173	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.033	-0.031	28.806	0.004	0.004	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.023	-0.005	32.088	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.014	0.008	31.746	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.000	0.003	34.380	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	GLN	0	0.024	0.005	34.452	-0.006	-0.006	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.042	0.008	39.009	0.002	0.002	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.023	0.016	40.714	-0.003	-0.003	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.856	0.947	34.897	-0.008	-0.008	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.005	0.007	39.276	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.069	-0.051	33.393	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	VAL	0	-0.012	0.011	33.834	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.003	0.013	28.709	0.008	0.008	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.024	-0.002	29.348	-0.006	-0.006	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.021	0.030	26.154	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	VAL	0	-0.030	-0.024	22.254	0.005	0.005	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.835	0.904	18.696	0.001	0.001	0.000	0.000	0.000	0.000
72	B	72	TYR	0	-0.009	-0.017	15.911	0.019	0.019	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.831	0.909	14.102	-0.171	-0.171	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.028	0.005	12.768	0.022	0.022	0.000	0.000	0.000	0.000
75	B	75	ILE	0	-0.015	0.004	8.564	-0.057	-0.057	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.012	-0.013	6.573	-0.029	-0.029	0.000	0.000	0.000	0.000
77	B	77	PHE	0	0.028	0.009	2.910	-0.554	0.351	1.832	-0.668	-2.068	0.002
78	B	78	ARG	1	0.816	0.893	3.066	0.526	1.635	0.023	-0.456	-0.676	0.001
79	B	79	PRO	0	0.067	0.063	2.097	-6.163	-6.574	6.203	-2.859	-2.934	-0.020
80	B	80	PHE	0	-0.021	-0.023	3.117	1.292	1.396	0.050	0.533	-0.687	0.001
81	B	81	LYS	1	0.915	0.966	5.757	0.842	0.842	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.030	-0.021	9.100	-0.020	-0.020	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.790	-0.893	1.837	-22.483	-23.372	14.608	-6.957	-6.762	-0.086
84	B	84	VAL	0	-0.008	-0.007	5.830	0.681	0.681	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.041	-0.023	3.960	-1.136	-0.812	0.000	-0.039	-0.285	0.000
86	B	86	ASP	-1	-0.785	-0.882	6.273	-0.003	-0.003	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.045	-0.028	8.698	0.375	0.375	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.066	0.048	11.048	-0.097	-0.097	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.016	-0.007	14.554	0.017	0.017	0.000	0.000	0.000	0.000
90	B	90	THR	0	0.034	0.017	15.891	-0.021	-0.021	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.016	-0.014	18.380	-0.041	-0.041	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.041	0.059	20.171	-0.015	-0.015	0.000	0.000	0.000	0.000
93	B	93	ASN	0	-0.020	-0.025	22.550	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.994	1.015	24.303	-0.016	-0.016	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.064	-0.042	22.992	-0.015	-0.015	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.025	0.008	20.546	-0.023	-0.023	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.035	0.026	16.918	0.019	0.019	0.000	0.000	0.000	0.000
98	B	98	PHE	0	-0.059	-0.019	16.460	-0.021	-0.021	0.000	0.000	0.000	0.000
99	B	99	THR	0	0.001	-0.011	12.603	-0.010	-0.010	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.945	-0.974	11.704	0.620	0.620	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.043	0.013	5.551	0.023	0.023	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.009	0.004	7.921	0.570	0.570	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.045	-0.014	7.787	-0.288	-0.288	0.000	0.000	0.000	0.000
104	B	104	MET	0	-0.054	0.001	5.978	-0.196	-0.196	0.000	0.000	0.000	0.000
105	B	105	SER	0	0.075	0.045	9.540	-0.058	-0.058	0.000	0.000	0.000	0.000
106	B	106	CYS	0	-0.033	-0.035	9.559	-0.088	-0.088	0.000	0.000	0.000	0.000
107	B	107	PHE	0	-0.017	0.013	11.679	-0.018	-0.018	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.026	0.027	13.759	-0.080	-0.080	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.023	0.005	15.939	0.042	0.042	0.000	0.000	0.000	0.000
110	B	110	ARG	1	0.972	0.971	19.277	0.027	0.027	0.000	0.000	0.000	0.000
111	B	111	HIS	0	-0.072	-0.028	21.844	0.007	0.007	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.064	-0.047	17.237	-0.033	-0.033	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.040	0.020	18.061	-0.031	-0.031	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.035	0.015	19.894	0.007	0.007	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.043	-0.040	23.055	0.015	0.015	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.895	-0.931	25.325	-0.130	-0.130	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.048	-0.006	22.321	0.013	0.013	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.871	-0.916	25.897	-0.027	-0.027	0.000	0.000	0.000	0.000
119	B	119	PHE	0	-0.045	-0.036	25.981	0.007	0.007	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.770	-0.898	27.936	0.013	0.013	0.000	0.000	0.000	0.000
121	B	121	PRO	0	-0.079	-0.046	29.571	0.010	0.010	0.000	0.000	0.000	0.000
122	B	122	ASN	0	-0.082	-0.057	31.155	0.006	0.006	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.006	0.003	29.482	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.057	-0.030	31.442	0.002	0.002	0.000	0.000	0.000	0.000
125	B	125	PRO	0	0.011	0.029	26.895	0.005	0.005	0.000	0.000	0.000	0.000
126	B	126	PRO	0	-0.004	-0.001	26.891	-0.008	-0.008	0.000	0.000	0.000	0.000
127	B	127	CYS	0	-0.017	-0.015	24.980	0.009	0.009	0.000	0.000	0.000	0.000
128	B	128	TYR	0	-0.065	-0.049	22.910	-0.018	-0.018	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.818	0.882	24.728	0.010	0.010	0.000	0.000	0.000	0.000
130	B	130	THR	0	0.011	-0.022	25.997	-0.006	-0.006	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.035	-0.015	28.393	0.008	0.008	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.968	-0.982	30.857	-0.031	-0.031	0.000	0.000	0.000	0.000
133	B	133	GLU	-1	-0.922	-0.948	30.547	0.012	0.012	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.881	-0.920	27.111	-0.040	-0.040	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.036	-0.006	22.531	0.004	0.004	0.000	0.000	0.000	0.000
136	B	136	VAL	0	0.006	-0.005	24.621	-0.005	-0.005	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.015	-0.002	18.899	0.003	0.003	0.000	0.000	0.000	0.000
138	B	138	GLN	0	-0.045	-0.033	22.330	-0.017	-0.017	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.060	-0.060	21.087	-0.005	-0.005	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.947	-0.982	19.613	0.287	0.287	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.790	-0.870	19.384	0.136	0.136	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.948	-0.971	14.589	0.421	0.421	0.000	0.000	0.000	0.000
143	B	143	ILE	0	-0.028	-0.024	13.515	-0.071	-0.071	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.839	0.924	9.318	0.315	0.315	0.000	0.000	0.000	0.000
145	B	145	LEU	0	0.021	0.008	8.465	-0.011	-0.011	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.848	0.910	9.037	0.633	0.633	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.007	0.008	4.713	0.305	0.366	-0.001	-0.002	-0.057	0.000
148	B	148	VAL	0	0.013	0.006	8.816	-0.164	-0.164	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.048	-0.044	11.242	-0.022	-0.022	0.000	0.000	0.000	0.000
150	B	150	THR	0	0.032	0.023	7.335	-0.024	-0.024	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.854	0.927	10.701	0.160	0.160	0.000	0.000	0.000	0.000
152	B	152	VAL	0	0.003	0.001	11.505	0.049	0.049	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.917	-0.955	13.570	-0.012	-0.012	0.000	0.000	0.000	0.000
154	B	154	LYS	1	0.954	0.973	16.630	-0.092	-0.092	0.000	0.000	0.000	0.000
155	B	155	ASN	0	-0.082	-0.058	15.598	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.816	-0.889	13.284	0.515	0.515	0.000	0.000	0.000	0.000
157	B	157	ILE	0	-0.060	-0.045	7.585	-0.136	-0.136	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.044	0.032	10.587	0.140	0.140	0.000	0.000	0.000	0.000
159	B	159	ALA	0	-0.014	-0.023	8.239	-0.176	-0.176	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.009	0.000	10.374	0.065	0.065	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.008	-0.002	11.400	-0.161	-0.161	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.069	-0.044	12.264	0.110	0.110	0.000	0.000	0.000	0.000
163	B	163	LEU	0	0.069	0.010	13.506	-0.048	-0.048	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.034	0.000	16.300	0.034	0.034	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.842	-0.896	14.693	-0.634	-0.634	0.000	0.000	0.000	0.000
166	B	166	ASP	-1	-0.854	-0.934	16.712	-0.327	-0.327	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.082	-0.052	14.096	-0.059	-0.059	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.090	-0.014	11.412	-0.057	-0.057	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.025	0.009	14.639	0.042	0.042	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.019	0.010	15.627	0.007	0.007	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.056	-0.013	12.820	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1:MET)