FMO DATABASE

FMODB ID: RY1R8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1561496.101218
FMO2-HF: Nuclear repulsion	1493749.899307
FMO2-HF: Total energy	-67746.201912
FMO2-MP2: Total energy	-67942.142555

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.
-28.498	-22.991	24.977	-12.263	-18.222	-0.096

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 : -0.011 / q_NPA : 0.000

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	-0.042	-0.020	2.174	-4.903	-0.821	5.807	-3.100	-6.789	-0.009
4	B	4	HIS	0	0.018	0.017	4.658	0.062	0.129	-0.001	-0.010	-0.056	0.000
5	B	5	ILE	0	-0.019	-0.015	7.594	-0.122	-0.122	0.000	0.000	0.000	0.000
6	B	6	SER	0	-0.010	-0.016	10.231	0.079	0.079	0.000	0.000	0.000	0.000
7	B	7	LEU	0	-0.041	-0.007	12.170	-0.079	-0.079	0.000	0.000	0.000	0.000
8	B	8	GLU	-1	-0.822	-0.905	15.416	0.032	0.032	0.000	0.000	0.000	0.000
9	B	9	HIS	0	-0.033	-0.040	18.763	-0.011	-0.011	0.000	0.000	0.000	0.000
10	B	10	GLU	-1	-0.931	-0.965	21.385	0.002	0.002	0.000	0.000	0.000	0.000
11	B	11	ILE	0	0.018	0.036	24.370	0.005	0.005	0.000	0.000	0.000	0.000
12	B	12	LEU	0	-0.008	-0.004	27.325	-0.007	-0.007	0.000	0.000	0.000	0.000
13	B	13	LEU	0	0.009	-0.009	30.804	0.008	0.008	0.000	0.000	0.000	0.000
14	B	14	HIS	0	0.029	0.028	33.624	-0.006	-0.006	0.000	0.000	0.000	0.000
15	B	15	PRO	0	0.058	0.017	37.337	0.005	0.005	0.000	0.000	0.000	0.000
16	B	16	ARG	1	0.877	0.934	39.240	-0.043	-0.043	0.000	0.000	0.000	0.000
17	B	17	TYR	0	-0.005	-0.002	35.635	0.000	0.000	0.000	0.000	0.000	0.000
18	B	18	PHE	0	0.059	0.028	35.197	0.005	0.005	0.000	0.000	0.000	0.000
19	B	19	GLY	0	0.025	0.033	35.410	0.006	0.006	0.000	0.000	0.000	0.000
20	B	20	PRO	0	0.002	0.000	36.803	-0.003	-0.003	0.000	0.000	0.000	0.000
21	B	21	ASN	0	0.038	0.000	32.960	0.007	0.007	0.000	0.000	0.000	0.000
22	B	22	LEU	0	0.049	0.034	32.412	0.008	0.008	0.000	0.000	0.000	0.000
23	B	23	LEU	0	0.027	0.011	29.538	0.005	0.005	0.000	0.000	0.000	0.000
24	B	24	ASN	0	0.024	0.034	28.798	0.022	0.022	0.000	0.000	0.000	0.000
25	B	25	THR	0	0.003	-0.004	28.779	0.013	0.013	0.000	0.000	0.000	0.000
26	B	26	VAL	0	-0.001	0.003	26.300	0.005	0.005	0.000	0.000	0.000	0.000
27	B	27	LYS	1	0.934	0.966	24.289	-0.184	-0.184	0.000	0.000	0.000	0.000
28	B	28	GLN	0	-0.020	-0.015	24.399	0.003	0.003	0.000	0.000	0.000	0.000
29	B	29	LYS	1	0.907	0.951	25.663	-0.106	-0.106	0.000	0.000	0.000	0.000
30	B	30	LEU	0	0.035	0.019	19.824	0.000	0.000	0.000	0.000	0.000	0.000
31	B	31	PHE	0	-0.027	-0.021	20.238	-0.005	-0.005	0.000	0.000	0.000	0.000
32	B	32	THR	0	-0.029	-0.026	20.699	0.020	0.020	0.000	0.000	0.000	0.000
33	B	33	GLU	-1	-0.918	-0.946	21.997	0.103	0.103	0.000	0.000	0.000	0.000
34	B	34	VAL	0	-0.006	0.007	17.078	-0.010	-0.010	0.000	0.000	0.000	0.000
35	B	35	GLU	-1	-0.853	-0.894	16.174	0.428	0.428	0.000	0.000	0.000	0.000
36	B	36	GLY	0	-0.001	0.013	15.069	-0.031	-0.031	0.000	0.000	0.000	0.000
37	B	37	THR	0	-0.107	-0.070	15.398	-0.029	-0.029	0.000	0.000	0.000	0.000
38	B	38	CYS	0	-0.016	0.019	10.887	0.022	0.022	0.000	0.000	0.000	0.000
39	B	39	THR	0	0.002	0.001	11.530	-0.101	-0.101	0.000	0.000	0.000	0.000
40	B	40	GLY	0	0.069	0.035	10.860	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	41	LYS	1	0.861	0.939	10.437	0.326	0.326	0.000	0.000	0.000	0.000
42	B	42	TYR	0	0.021	-0.025	9.388	-0.192	-0.192	0.000	0.000	0.000	0.000
43	B	43	GLY	0	0.025	0.019	7.566	-0.111	-0.111	0.000	0.000	0.000	0.000
44	B	44	PHE	0	0.074	0.025	7.476	0.033	0.033	0.000	0.000	0.000	0.000
45	B	45	VAL	0	0.000	0.008	9.127	0.106	0.106	0.000	0.000	0.000	0.000
46	B	46	ILE	0	-0.035	-0.026	8.752	0.031	0.031	0.000	0.000	0.000	0.000
47	B	47	ALA	0	0.041	0.008	11.977	-0.050	-0.050	0.000	0.000	0.000	0.000
48	B	48	VAL	0	-0.049	-0.010	13.531	0.007	0.007	0.000	0.000	0.000	0.000
49	B	49	THR	0	-0.025	-0.011	12.953	0.024	0.024	0.000	0.000	0.000	0.000
50	B	50	THR	0	-0.046	-0.042	15.777	-0.019	-0.019	0.000	0.000	0.000	0.000
51	B	51	ILE	0	0.015	0.020	18.159	-0.016	-0.016	0.000	0.000	0.000	0.000
52	B	52	ASP	-1	-0.883	-0.934	18.368	0.186	0.186	0.000	0.000	0.000	0.000
53	B	53	ASN	0	-0.054	-0.051	21.331	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	54	ILE	0	-0.003	0.020	24.027	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	55	GLY	0	0.013	0.006	26.678	-0.005	-0.005	0.000	0.000	0.000	0.000
56	B	56	ALA	0	-0.013	-0.016	28.449	0.005	0.005	0.000	0.000	0.000	0.000
57	B	57	GLY	0	0.006	0.001	31.837	-0.004	-0.004	0.000	0.000	0.000	0.000
58	B	58	VAL	0	0.010	0.005	31.530	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	59	ILE	0	0.005	-0.005	34.097	0.002	0.002	0.000	0.000	0.000	0.000
60	B	60	GLN	0	-0.004	-0.004	33.944	-0.004	-0.004	0.000	0.000	0.000	0.000
61	B	61	PRO	0	0.029	0.009	38.438	0.001	0.001	0.000	0.000	0.000	0.000
62	B	62	GLY	0	0.030	0.012	41.160	-0.004	-0.004	0.000	0.000	0.000	0.000
63	B	63	ARG	1	0.889	0.959	35.289	0.005	0.005	0.000	0.000	0.000	0.000
64	B	64	GLY	0	0.016	0.012	38.969	0.000	0.000	0.000	0.000	0.000	0.000
65	B	65	PHE	0	-0.072	-0.045	33.109	0.004	0.004	0.000	0.000	0.000	0.000
66	B	66	VAL	0	0.006	-0.005	33.408	-0.005	-0.005	0.000	0.000	0.000	0.000
67	B	67	LEU	0	-0.021	-0.001	28.399	0.007	0.007	0.000	0.000	0.000	0.000
68	B	68	TYR	0	0.013	-0.017	28.743	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	69	PRO	0	0.008	0.031	25.590	0.007	0.007	0.000	0.000	0.000	0.000
70	B	70	VAL	0	0.008	-0.009	21.518	0.009	0.009	0.000	0.000	0.000	0.000
71	B	71	LYS	1	0.905	0.958	18.022	-0.023	-0.023	0.000	0.000	0.000	0.000
72	B	72	TYR	0	0.007	-0.020	15.312	0.025	0.025	0.000	0.000	0.000	0.000
73	B	73	LYS	1	0.855	0.941	13.837	-0.243	-0.243	0.000	0.000	0.000	0.000
74	B	74	ALA	0	0.043	0.017	12.274	0.021	0.021	0.000	0.000	0.000	0.000
75	B	75	ILE	0	0.016	0.024	8.119	-0.023	-0.023	0.000	0.000	0.000	0.000
76	B	76	VAL	0	-0.008	-0.014	6.185	-0.031	-0.031	0.000	0.000	0.000	0.000
77	B	77	PHE	0	0.039	0.014	3.018	-1.163	-0.391	1.719	-0.655	-1.836	0.004
78	B	78	ARG	1	0.911	0.957	3.226	1.304	1.914	0.006	-0.178	-0.438	0.000
79	B	79	PRO	0	0.025	0.039	2.480	-5.943	-4.048	1.431	-1.499	-1.828	-0.016
80	B	80	PHE	0	-0.037	-0.036	2.654	0.908	1.715	0.246	-0.106	-0.947	0.001
81	B	81	LYS	1	0.922	0.968	5.981	0.957	0.957	0.000	0.000	0.000	0.000
82	B	82	GLY	0	-0.046	-0.037	9.023	-0.110	-0.110	0.000	0.000	0.000	0.000
83	B	83	GLU	-1	-0.832	-0.906	1.821	-21.259	-24.202	15.770	-6.697	-6.129	-0.076
84	B	84	VAL	0	-0.034	-0.023	6.025	0.655	0.655	0.000	0.000	0.000	0.000
85	B	85	VAL	0	-0.023	-0.013	4.142	-0.739	-0.522	-0.001	-0.018	-0.199	0.000
86	B	86	ASP	-1	-0.789	-0.857	6.626	0.157	0.157	0.000	0.000	0.000	0.000
87	B	87	ALA	0	-0.060	-0.046	8.857	0.367	0.367	0.000	0.000	0.000	0.000
88	B	88	VAL	0	0.089	0.053	10.952	-0.084	-0.084	0.000	0.000	0.000	0.000
89	B	89	VAL	0	-0.035	-0.013	14.286	-0.007	-0.007	0.000	0.000	0.000	0.000
90	B	90	THR	0	-0.005	-0.007	16.103	-0.010	-0.010	0.000	0.000	0.000	0.000
91	B	91	GLN	0	-0.028	-0.034	18.766	-0.036	-0.036	0.000	0.000	0.000	0.000
92	B	92	VAL	0	0.054	0.071	20.643	-0.017	-0.017	0.000	0.000	0.000	0.000
93	B	93	ASN	0	0.028	0.020	23.114	-0.018	-0.018	0.000	0.000	0.000	0.000
94	B	94	LYS	1	0.992	1.001	24.695	0.002	0.002	0.000	0.000	0.000	0.000
95	B	95	VAL	0	-0.088	-0.060	22.700	-0.016	-0.016	0.000	0.000	0.000	0.000
96	B	96	GLY	0	0.012	-0.003	20.825	-0.026	-0.026	0.000	0.000	0.000	0.000
97	B	97	LEU	0	0.029	0.019	17.193	0.021	0.021	0.000	0.000	0.000	0.000
98	B	98	PHE	0	-0.040	-0.005	16.857	-0.028	-0.028	0.000	0.000	0.000	0.000
99	B	99	THR	0	0.006	0.006	12.545	0.034	0.034	0.000	0.000	0.000	0.000
100	B	100	GLU	-1	-0.928	-0.990	12.081	0.569	0.569	0.000	0.000	0.000	0.000
101	B	101	ILE	0	0.002	0.011	5.650	0.039	0.039	0.000	0.000	0.000	0.000
102	B	102	GLY	0	0.004	0.000	8.246	0.397	0.397	0.000	0.000	0.000	0.000
103	B	103	PRO	0	-0.020	-0.009	7.988	-0.242	-0.242	0.000	0.000	0.000	0.000
104	B	104	MET	0	-0.035	0.013	6.423	-0.349	-0.349	0.000	0.000	0.000	0.000
105	B	105	SER	0	0.057	0.040	9.875	0.009	0.009	0.000	0.000	0.000	0.000
106	B	106	CYS	0	-0.040	-0.031	9.816	-0.133	-0.133	0.000	0.000	0.000	0.000
107	B	107	PHE	0	-0.010	0.001	11.930	0.007	0.007	0.000	0.000	0.000	0.000
108	B	108	ILE	0	0.050	0.034	13.782	-0.089	-0.089	0.000	0.000	0.000	0.000
109	B	109	SER	0	0.019	0.011	16.286	0.043	0.043	0.000	0.000	0.000	0.000
110	B	110	ARG	1	1.023	1.009	19.545	0.041	0.041	0.000	0.000	0.000	0.000
111	B	111	HIS	0	-0.068	-0.038	21.964	0.008	0.008	0.000	0.000	0.000	0.000
112	B	112	SER	0	-0.077	-0.042	17.685	-0.019	-0.019	0.000	0.000	0.000	0.000
113	B	113	ILE	0	0.011	0.012	18.683	-0.027	-0.027	0.000	0.000	0.000	0.000
114	B	114	PRO	0	0.038	0.019	19.854	0.004	0.004	0.000	0.000	0.000	0.000
115	B	115	SER	0	-0.021	-0.020	23.070	0.015	0.015	0.000	0.000	0.000	0.000
116	B	116	GLU	-1	-0.919	-0.960	25.301	-0.120	-0.120	0.000	0.000	0.000	0.000
117	B	117	MET	0	-0.036	-0.004	22.115	0.014	0.014	0.000	0.000	0.000	0.000
118	B	118	GLU	-1	-0.938	-0.951	25.954	-0.029	-0.029	0.000	0.000	0.000	0.000
119	B	119	PHE	0	-0.039	-0.043	26.599	0.007	0.007	0.000	0.000	0.000	0.000
120	B	120	ASP	-1	-0.800	-0.913	28.221	0.016	0.016	0.000	0.000	0.000	0.000
121	B	121	PRO	0	-0.099	-0.062	30.000	0.010	0.010	0.000	0.000	0.000	0.000
122	B	122	ASN	0	-0.025	-0.032	31.461	0.008	0.008	0.000	0.000	0.000	0.000
123	B	123	SER	0	-0.012	0.019	29.818	0.003	0.003	0.000	0.000	0.000	0.000
124	B	124	ASN	0	-0.039	-0.030	32.142	0.002	0.002	0.000	0.000	0.000	0.000
125	B	125	PRO	0	-0.026	0.015	27.397	0.000	0.000	0.000	0.000	0.000	0.000
126	B	126	PRO	0	0.006	0.002	26.988	-0.005	-0.005	0.000	0.000	0.000	0.000
127	B	127	CYS	0	-0.002	-0.021	25.140	0.009	0.009	0.000	0.000	0.000	0.000
128	B	128	TYR	0	-0.068	-0.044	23.099	-0.021	-0.021	0.000	0.000	0.000	0.000
129	B	129	LYS	1	0.934	0.989	24.931	0.007	0.007	0.000	0.000	0.000	0.000
130	B	130	THR	0	0.098	0.046	26.329	-0.008	-0.008	0.000	0.000	0.000	0.000
131	B	131	MET	0	-0.031	-0.017	28.726	0.009	0.009	0.000	0.000	0.000	0.000
132	B	132	ASP	-1	-0.946	-0.980	31.064	-0.018	-0.018	0.000	0.000	0.000	0.000
133	B	133	GLU	-1	-1.022	-0.998	30.593	0.025	0.025	0.000	0.000	0.000	0.000
134	B	134	ASP	-1	-0.928	-0.978	28.390	-0.013	-0.013	0.000	0.000	0.000	0.000
135	B	135	ILE	0	-0.039	-0.013	22.844	0.008	0.008	0.000	0.000	0.000	0.000
136	B	136	VAL	0	-0.010	-0.025	25.044	-0.006	-0.006	0.000	0.000	0.000	0.000
137	B	137	ILE	0	-0.017	0.007	18.937	0.011	0.011	0.000	0.000	0.000	0.000
138	B	138	GLN	0	-0.024	-0.040	22.079	-0.011	-0.011	0.000	0.000	0.000	0.000
139	B	139	GLN	0	-0.053	-0.043	21.115	-0.008	-0.008	0.000	0.000	0.000	0.000
140	B	140	ASP	-1	-0.959	-0.992	19.465	0.308	0.308	0.000	0.000	0.000	0.000
141	B	141	ASP	-1	-0.799	-0.860	19.249	0.165	0.165	0.000	0.000	0.000	0.000
142	B	142	GLU	-1	-0.961	-0.986	14.873	0.458	0.458	0.000	0.000	0.000	0.000
143	B	143	ILE	0	-0.028	-0.026	13.585	-0.078	-0.078	0.000	0.000	0.000	0.000
144	B	144	ARG	1	0.850	0.907	10.238	0.139	0.139	0.000	0.000	0.000	0.000
145	B	145	LEU	0	0.012	0.007	8.768	-0.062	-0.062	0.000	0.000	0.000	0.000
146	B	146	LYS	1	0.920	0.976	9.200	0.693	0.693	0.000	0.000	0.000	0.000
147	B	147	ILE	0	0.010	-0.006	5.204	0.293	0.293	0.000	0.000	0.000	0.000
148	B	148	VAL	0	-0.017	-0.023	9.034	-0.199	-0.199	0.000	0.000	0.000	0.000
149	B	149	GLY	0	-0.035	-0.028	11.466	-0.010	-0.010	0.000	0.000	0.000	0.000
150	B	150	THR	0	-0.002	0.011	7.495	0.085	0.085	0.000	0.000	0.000	0.000
151	B	151	ARG	1	0.913	0.954	10.782	0.279	0.279	0.000	0.000	0.000	0.000
152	B	152	VAL	0	-0.007	0.002	12.276	0.028	0.028	0.000	0.000	0.000	0.000
153	B	153	ASP	-1	-0.934	-0.953	14.227	-0.067	-0.067	0.000	0.000	0.000	0.000
154	B	154	LYS	1	0.988	0.990	17.360	-0.030	-0.030	0.000	0.000	0.000	0.000
155	B	155	ASN	0	-0.111	-0.080	15.774	0.015	0.015	0.000	0.000	0.000	0.000
156	B	156	ASP	-1	-0.847	-0.913	13.452	0.317	0.317	0.000	0.000	0.000	0.000
157	B	157	ILE	0	-0.074	-0.048	8.322	-0.125	-0.125	0.000	0.000	0.000	0.000
158	B	158	PHE	0	0.031	0.023	10.843	0.130	0.130	0.000	0.000	0.000	0.000
159	B	159	ALA	0	-0.012	-0.027	8.655	-0.194	-0.194	0.000	0.000	0.000	0.000
160	B	160	ILE	0	-0.007	0.014	10.812	0.109	0.109	0.000	0.000	0.000	0.000
161	B	161	GLY	0	0.031	0.003	11.729	-0.166	-0.166	0.000	0.000	0.000	0.000
162	B	162	SER	0	-0.043	-0.029	12.463	0.085	0.085	0.000	0.000	0.000	0.000
163	B	163	LEU	0	0.046	0.002	13.867	-0.049	-0.049	0.000	0.000	0.000	0.000
164	B	164	MET	0	-0.046	-0.018	16.423	0.024	0.024	0.000	0.000	0.000	0.000
165	B	165	ASP	-1	-0.892	-0.935	15.375	-0.618	-0.618	0.000	0.000	0.000	0.000
166	B	166	ASP	-1	-0.885	-0.948	17.537	-0.280	-0.280	0.000	0.000	0.000	0.000
167	B	167	TYR	0	-0.093	-0.059	15.184	-0.043	-0.043	0.000	0.000	0.000	0.000
168	B	168	LEU	0	-0.066	-0.010	12.363	-0.065	-0.065	0.000	0.000	0.000	0.000
169	B	169	GLY	0	0.004	0.001	15.096	0.033	0.033	0.000	0.000	0.000	0.000
170	B	170	LEU	0	0.037	0.025	16.221	0.025	0.025	0.000	0.000	0.000	0.000
171	B	171	VAL	0	-0.037	-0.003	14.241	-0.025	-0.025	0.000	0.000	0.000	0.000

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