FMO DATABASE

FMODB ID: YY1R2

Calculation Name: 2CIU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2CIU

Chain ID: A

ChEMBL ID:

UniProt ID: P53220

Base Structure: X-ray

Registration Date: 2023-03-13

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	123
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1060036.450232
FMO2-HF: Nuclear repulsion	1009609.848145
FMO2-HF: Total energy	-50426.602087
FMO2-MP2: Total energy	-50574.0937

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:103:SER)

Summations of interaction energy for fragment #1(A:103:SER)

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.
-7.098	-3.617	8.794	-5.341	-6.933	0.021

Interaction energy analysis for fragmet #1(A:103:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.077 / q_NPA : 0.028

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	105	ASP	-1	-0.731	-0.845	3.809	-1.952	-0.688	-0.003	-0.490	-0.771	0.002
4	A	106	THR	0	0.032	0.018	2.530	-2.694	-0.271	0.704	-1.284	-1.842	0.000
5	A	107	GLN	0	0.015	-0.004	2.000	-5.180	-5.574	8.092	-3.515	-4.183	0.019
6	A	108	LEU	0	-0.039	-0.003	3.932	1.285	1.473	0.001	-0.052	-0.137	0.000
7	A	109	PHE	0	0.085	0.018	6.885	0.454	0.454	0.000	0.000	0.000	0.000
8	A	110	ASN	0	0.024	0.008	5.804	0.041	0.041	0.000	0.000	0.000	0.000
9	A	111	ARG	1	0.861	0.934	7.864	0.720	0.720	0.000	0.000	0.000	0.000
10	A	112	ALA	0	0.015	-0.001	9.733	0.112	0.112	0.000	0.000	0.000	0.000
11	A	113	VAL	0	0.038	0.013	11.207	0.068	0.068	0.000	0.000	0.000	0.000
12	A	114	SER	0	-0.043	-0.025	11.493	0.079	0.079	0.000	0.000	0.000	0.000
13	A	115	MET	0	-0.038	-0.026	13.980	0.005	0.005	0.000	0.000	0.000	0.000
14	A	116	VAL	0	-0.011	-0.003	16.043	0.018	0.018	0.000	0.000	0.000	0.000
15	A	117	GLU	-1	-0.854	-0.904	17.066	0.076	0.076	0.000	0.000	0.000	0.000
16	A	118	LYS	1	0.816	0.882	15.335	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	119	ASN	0	0.006	0.027	20.146	0.008	0.008	0.000	0.000	0.000	0.000
18	A	120	LYS	1	0.945	0.966	22.316	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	121	ASP	-1	-0.765	-0.857	25.911	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	122	ILE	0	-0.015	-0.013	21.634	0.001	0.001	0.000	0.000	0.000	0.000
21	A	123	ARG	1	0.772	0.841	21.835	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	124	SER	0	0.006	0.009	25.326	0.005	0.005	0.000	0.000	0.000	0.000
23	A	125	LEU	0	-0.021	-0.002	26.566	0.002	0.002	0.000	0.000	0.000	0.000
24	A	126	LEU	0	-0.032	-0.026	22.232	0.001	0.001	0.000	0.000	0.000	0.000
25	A	127	GLN	0	-0.011	0.018	26.943	0.007	0.007	0.000	0.000	0.000	0.000
26	A	128	CYS	0	-0.078	-0.019	25.453	0.003	0.003	0.000	0.000	0.000	0.000
27	A	129	ASP	-1	-0.850	-0.907	27.980	0.028	0.028	0.000	0.000	0.000	0.000
28	A	130	ASP	-1	-0.819	-0.905	26.781	0.026	0.026	0.000	0.000	0.000	0.000
29	A	131	GLY	0	0.055	0.014	29.657	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	132	ILE	0	0.001	-0.003	31.433	0.003	0.003	0.000	0.000	0.000	0.000
31	A	133	THR	0	0.026	0.020	32.193	0.001	0.001	0.000	0.000	0.000	0.000
32	A	134	GLY	0	-0.027	-0.005	28.591	0.006	0.006	0.000	0.000	0.000	0.000
33	A	135	LYS	1	0.909	0.961	22.580	-0.037	-0.037	0.000	0.000	0.000	0.000
34	A	136	GLU	-1	-0.764	-0.869	24.991	0.036	0.036	0.000	0.000	0.000	0.000
35	A	137	ARG	1	0.944	0.972	21.496	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	138	LEU	0	0.002	0.007	19.780	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	139	LYS	1	0.843	0.927	18.614	-0.029	-0.029	0.000	0.000	0.000	0.000
38	A	140	ALA	0	0.003	0.000	14.778	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	141	TYR	0	-0.067	-0.058	14.497	0.020	0.020	0.000	0.000	0.000	0.000
40	A	142	GLY	0	0.049	0.020	14.254	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	143	GLU	-1	-0.871	-0.940	14.801	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	144	LEU	0	0.016	0.015	17.721	0.015	0.015	0.000	0.000	0.000	0.000
43	A	145	ILE	0	-0.023	-0.007	20.221	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	146	THR	0	0.043	-0.006	22.695	0.005	0.005	0.000	0.000	0.000	0.000
45	A	147	ASN	0	0.015	0.024	26.096	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	148	ASP	-1	-0.857	-0.938	28.619	0.009	0.009	0.000	0.000	0.000	0.000
47	A	149	LYS	1	0.804	0.919	30.285	-0.015	-0.015	0.000	0.000	0.000	0.000
48	A	150	TRP	0	0.106	0.037	25.216	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	151	THR	0	-0.001	0.006	23.911	0.000	0.000	0.000	0.000	0.000	0.000
50	A	152	ARG	1	0.866	0.934	21.182	-0.031	-0.031	0.000	0.000	0.000	0.000
51	A	153	ASN	0	-0.014	0.007	15.651	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	154	ARG	1	0.886	0.945	15.571	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	155	PRO	0	0.027	-0.001	11.728	-0.013	-0.013	0.000	0.000	0.000	0.000
54	A	156	ILE	0	0.004	-0.001	8.547	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	157	VAL	0	-0.018	-0.002	8.835	0.050	0.050	0.000	0.000	0.000	0.000
56	A	158	SER	0	-0.053	-0.062	9.255	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	159	THR	0	-0.023	-0.014	11.460	0.102	0.102	0.000	0.000	0.000	0.000
58	A	160	LYS	1	0.906	0.948	9.544	-0.195	-0.195	0.000	0.000	0.000	0.000
59	A	161	LYS	1	0.973	0.987	15.175	0.081	0.081	0.000	0.000	0.000	0.000
60	A	162	LEU	0	0.038	0.029	18.712	-0.020	-0.020	0.000	0.000	0.000	0.000
61	A	163	ASP	-1	-0.766	-0.870	20.435	-0.117	-0.117	0.000	0.000	0.000	0.000
62	A	164	LYS	1	0.975	0.955	22.859	0.060	0.060	0.000	0.000	0.000	0.000
63	A	165	GLU	-1	-0.886	-0.933	23.381	-0.117	-0.117	0.000	0.000	0.000	0.000
64	A	166	GLY	0	0.005	0.016	22.554	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	167	ARG	1	0.862	0.927	16.900	0.192	0.192	0.000	0.000	0.000	0.000
66	A	168	THR	0	0.011	-0.001	14.172	0.016	0.016	0.000	0.000	0.000	0.000
67	A	169	HIS	1	0.716	0.837	15.870	0.110	0.110	0.000	0.000	0.000	0.000
68	A	170	HIS	0	-0.022	-0.024	9.276	0.037	0.037	0.000	0.000	0.000	0.000
69	A	171	TYR	0	-0.076	-0.048	13.883	-0.028	-0.028	0.000	0.000	0.000	0.000
70	A	172	MET	0	-0.011	-0.005	8.290	0.016	0.016	0.000	0.000	0.000	0.000
71	A	173	ARG	1	0.910	0.961	13.918	0.064	0.064	0.000	0.000	0.000	0.000
72	A	174	PHE	0	-0.027	-0.013	13.492	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	175	HIS	0	0.035	0.016	15.929	0.000	0.000	0.000	0.000	0.000	0.000
74	A	176	VAL	0	0.007	-0.007	16.927	0.000	0.000	0.000	0.000	0.000	0.000
75	A	177	GLU	-1	-0.799	-0.862	19.293	0.029	0.029	0.000	0.000	0.000	0.000
76	A	178	SER	0	0.029	-0.010	22.372	0.007	0.007	0.000	0.000	0.000	0.000
77	A	179	LYS	1	0.833	0.891	25.033	-0.036	-0.036	0.000	0.000	0.000	0.000
78	A	180	LYS	1	0.880	0.941	28.155	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	181	LYS	1	0.800	0.909	27.150	0.004	0.004	0.000	0.000	0.000	0.000
80	A	182	ILE	0	0.037	0.022	22.700	0.002	0.002	0.000	0.000	0.000	0.000
81	A	183	ALA	0	0.001	0.001	21.690	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	184	LEU	0	-0.036	-0.007	19.676	0.000	0.000	0.000	0.000	0.000	0.000
83	A	185	VAL	0	-0.007	-0.007	16.539	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	186	HIS	0	0.039	0.032	17.721	0.002	0.002	0.000	0.000	0.000	0.000
85	A	187	LEU	0	-0.011	-0.017	11.930	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	188	GLU	-1	-0.798	-0.868	15.776	-0.134	-0.134	0.000	0.000	0.000	0.000
87	A	189	ALA	0	0.001	-0.005	12.406	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	190	LYS	1	0.848	0.932	14.449	0.200	0.200	0.000	0.000	0.000	0.000
89	A	191	GLU	-1	-0.835	-0.884	12.089	-0.350	-0.350	0.000	0.000	0.000	0.000
90	A	192	SER	0	0.027	0.021	13.604	0.076	0.076	0.000	0.000	0.000	0.000
91	A	193	LYS	1	0.817	0.871	15.151	0.269	0.269	0.000	0.000	0.000	0.000
92	A	194	GLN	0	0.005	0.018	17.560	0.010	0.010	0.000	0.000	0.000	0.000
93	A	195	ASN	0	-0.029	-0.008	14.315	0.039	0.039	0.000	0.000	0.000	0.000
94	A	196	TYR	0	0.018	0.016	4.947	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	197	GLN	0	0.008	0.002	9.285	-0.164	-0.164	0.000	0.000	0.000	0.000
96	A	198	PRO	0	-0.005	0.000	8.871	0.104	0.104	0.000	0.000	0.000	0.000
97	A	199	ASP	-1	-0.774	-0.877	11.890	-0.268	-0.268	0.000	0.000	0.000	0.000
98	A	200	PHE	0	-0.029	-0.035	10.698	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	201	ILE	0	-0.018	-0.017	15.600	0.034	0.034	0.000	0.000	0.000	0.000
100	A	202	ASN	0	0.013	-0.008	18.135	0.033	0.033	0.000	0.000	0.000	0.000
101	A	203	MET	0	-0.020	0.002	15.134	-0.033	-0.033	0.000	0.000	0.000	0.000
102	A	204	TYR	0	-0.030	-0.004	19.026	0.013	0.013	0.000	0.000	0.000	0.000
103	A	205	VAL	0	0.013	-0.002	19.964	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	206	ASP	-1	-0.744	-0.838	22.336	-0.045	-0.045	0.000	0.000	0.000	0.000
105	A	207	VAL	0	0.014	0.001	24.827	0.002	0.002	0.000	0.000	0.000	0.000
106	A	208	PRO	0	0.046	0.016	26.982	0.000	0.000	0.000	0.000	0.000	0.000
107	A	209	GLY	0	0.013	0.011	30.149	0.002	0.002	0.000	0.000	0.000	0.000
108	A	210	GLU	-1	-0.852	-0.904	29.447	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	211	LYS	1	0.922	0.966	30.654	0.029	0.029	0.000	0.000	0.000	0.000
110	A	212	ARG	1	0.816	0.882	25.552	0.053	0.053	0.000	0.000	0.000	0.000
111	A	213	TYR	0	-0.041	-0.055	23.692	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	214	TYR	0	-0.039	-0.033	23.420	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	215	LEU	0	-0.018	0.002	18.394	0.006	0.006	0.000	0.000	0.000	0.000
114	A	216	ILE	0	-0.007	-0.009	17.071	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	217	LYS	1	0.931	0.965	21.168	0.056	0.056	0.000	0.000	0.000	0.000
116	A	218	PRO	0	0.024	0.013	22.991	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	219	LYS	1	0.980	0.992	24.112	0.102	0.102	0.000	0.000	0.000	0.000
118	A	220	LEU	0	-0.026	-0.006	26.069	0.008	0.008	0.000	0.000	0.000	0.000
119	A	221	HIS	0	-0.029	-0.015	27.763	0.002	0.002	0.000	0.000	0.000	0.000
120	A	222	PRO	0	0.030	0.006	29.892	0.003	0.003	0.000	0.000	0.000	0.000
121	A	223	VAL	0	0.079	0.028	33.014	0.000	0.000	0.000	0.000	0.000	0.000
122	A	224	SER	0	0.008	0.025	36.245	0.001	0.001	0.000	0.000	0.000	0.000
123	A	225	ASN	0	-0.026	-0.008	30.711	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:103:SER)