FMO DATABASE

FMODB ID: MM74Z

Calculation Name: 2CIU-A-Xray310

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	124
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1062374.205082
FMO2-HF: Nuclear repulsion	1011796.898611
FMO2-HF: Total energy	-50577.306471
FMO2-MP2: Total energy	-50725.188605

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:102:ACE )

Summations of interaction energy for fragment #1(A:102:ACE )

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.
1.384	2.696	-0.001	-0.698	-0.613	0.001

Interaction energy analysis for fragmet #1(A:102:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.013

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	104	GLY	0	0.034	0.022	3.656	0.282	1.594	-0.001	-0.698	-0.613	0.001
4	A	105	ASP	-1	-0.741	-0.859	5.742	-0.090	-0.090	0.000	0.000	0.000	0.000
5	A	106	THR	0	0.012	0.010	6.387	-0.030	-0.030	0.000	0.000	0.000	0.000
6	A	107	GLN	0	-0.018	-0.010	7.073	0.474	0.474	0.000	0.000	0.000	0.000
7	A	108	LEU	0	-0.025	-0.004	9.430	0.160	0.160	0.000	0.000	0.000	0.000
8	A	109	PHE	0	0.063	0.016	10.998	0.081	0.081	0.000	0.000	0.000	0.000
9	A	110	ASN	0	0.036	0.015	11.397	0.100	0.100	0.000	0.000	0.000	0.000
10	A	111	ARG	1	0.876	0.952	13.587	0.252	0.252	0.000	0.000	0.000	0.000
11	A	112	ALA	0	0.014	-0.006	15.316	0.044	0.044	0.000	0.000	0.000	0.000
12	A	113	VAL	0	0.030	0.010	16.624	0.033	0.033	0.000	0.000	0.000	0.000
13	A	114	SER	0	-0.040	-0.032	17.379	0.027	0.027	0.000	0.000	0.000	0.000
14	A	115	MET	0	-0.032	-0.022	19.822	0.020	0.020	0.000	0.000	0.000	0.000
15	A	116	VAL	0	-0.006	-0.003	21.286	0.017	0.017	0.000	0.000	0.000	0.000
16	A	117	GLU	-1	-0.865	-0.909	22.563	-0.166	-0.166	0.000	0.000	0.000	0.000
17	A	118	LYS	1	0.828	0.898	21.243	0.195	0.195	0.000	0.000	0.000	0.000
18	A	119	ASN	0	0.020	0.033	26.058	0.013	0.013	0.000	0.000	0.000	0.000
19	A	120	LYS	1	0.985	0.993	28.038	0.071	0.071	0.000	0.000	0.000	0.000
20	A	121	ASP	-1	-0.775	-0.877	31.612	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	122	ILE	0	-0.014	-0.012	26.478	0.002	0.002	0.000	0.000	0.000	0.000
22	A	123	ARG	1	0.729	0.813	27.208	0.105	0.105	0.000	0.000	0.000	0.000
23	A	124	SER	0	-0.008	-0.001	30.588	0.003	0.003	0.000	0.000	0.000	0.000
24	A	125	LEU	0	-0.012	0.003	30.861	0.002	0.002	0.000	0.000	0.000	0.000
25	A	126	LEU	0	-0.052	-0.032	26.810	0.002	0.002	0.000	0.000	0.000	0.000
26	A	127	GLN	0	-0.034	-0.004	31.471	0.000	0.000	0.000	0.000	0.000	0.000
27	A	128	CYS	0	-0.074	-0.017	30.444	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	129	ASP	-1	-0.935	-0.953	33.019	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	130	ASP	-1	-0.809	-0.891	32.451	-0.091	-0.091	0.000	0.000	0.000	0.000
30	A	131	GLY	0	0.056	0.012	35.140	0.005	0.005	0.000	0.000	0.000	0.000
31	A	132	ILE	0	-0.008	-0.008	37.088	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	133	THR	0	-0.015	0.001	38.019	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	134	GLY	0	0.002	0.008	34.037	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	135	LYS	1	0.914	0.962	28.627	0.107	0.107	0.000	0.000	0.000	0.000
35	A	136	GLU	-1	-0.756	-0.864	29.733	-0.092	-0.092	0.000	0.000	0.000	0.000
36	A	137	ARG	1	0.921	0.958	26.280	0.104	0.104	0.000	0.000	0.000	0.000
37	A	138	LEU	0	0.013	0.008	24.797	0.003	0.003	0.000	0.000	0.000	0.000
38	A	139	LYS	1	0.964	0.998	22.627	0.107	0.107	0.000	0.000	0.000	0.000
39	A	140	ALA	0	0.012	0.007	18.897	0.009	0.009	0.000	0.000	0.000	0.000
40	A	141	TYR	0	-0.095	-0.064	17.470	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	142	GLY	0	0.042	0.016	16.434	0.005	0.005	0.000	0.000	0.000	0.000
42	A	143	GLU	-1	-0.916	-0.968	17.085	-0.035	-0.035	0.000	0.000	0.000	0.000
43	A	144	LEU	0	0.001	0.003	19.601	0.003	0.003	0.000	0.000	0.000	0.000
44	A	145	ILE	0	-0.038	-0.009	20.770	0.011	0.011	0.000	0.000	0.000	0.000
45	A	146	THR	0	0.064	0.007	23.861	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	147	ASN	0	-0.007	0.017	27.091	0.001	0.001	0.000	0.000	0.000	0.000
47	A	148	ASP	-1	-0.884	-0.953	29.159	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	149	LYS	1	0.856	0.945	31.132	0.011	0.011	0.000	0.000	0.000	0.000
49	A	150	TRP	0	0.068	0.013	26.226	0.000	0.000	0.000	0.000	0.000	0.000
50	A	151	THR	0	0.013	0.008	25.761	0.003	0.003	0.000	0.000	0.000	0.000
51	A	152	ARG	1	0.865	0.939	22.287	0.030	0.030	0.000	0.000	0.000	0.000
52	A	153	ASN	0	0.014	0.019	17.738	0.014	0.014	0.000	0.000	0.000	0.000
53	A	154	ARG	1	0.920	0.963	16.476	0.026	0.026	0.000	0.000	0.000	0.000
54	A	155	PRO	0	0.012	-0.004	12.498	-0.025	-0.025	0.000	0.000	0.000	0.000
55	A	156	ILE	0	0.014	0.002	11.166	0.032	0.032	0.000	0.000	0.000	0.000
56	A	157	VAL	0	-0.018	0.001	9.809	-0.048	-0.048	0.000	0.000	0.000	0.000
57	A	158	SER	0	-0.072	-0.053	9.771	0.034	0.034	0.000	0.000	0.000	0.000
58	A	159	THR	0	-0.013	-0.007	11.772	0.058	0.058	0.000	0.000	0.000	0.000
59	A	160	LYS	1	0.974	0.972	9.191	-0.372	-0.372	0.000	0.000	0.000	0.000
60	A	161	LYS	1	0.971	0.983	14.858	-0.051	-0.051	0.000	0.000	0.000	0.000
61	A	162	LEU	0	0.034	0.025	18.465	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	163	ASP	-1	-0.785	-0.856	20.312	0.047	0.047	0.000	0.000	0.000	0.000
63	A	164	LYS	1	0.965	0.947	23.103	-0.025	-0.025	0.000	0.000	0.000	0.000
64	A	165	GLU	-1	-0.959	-0.963	24.492	0.039	0.039	0.000	0.000	0.000	0.000
65	A	166	GLY	0	0.001	0.016	22.610	0.005	0.005	0.000	0.000	0.000	0.000
66	A	167	ARG	1	0.876	0.928	18.091	-0.046	-0.046	0.000	0.000	0.000	0.000
67	A	168	THR	0	0.005	-0.004	14.135	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	169	HIS	1	0.687	0.812	16.510	-0.047	-0.047	0.000	0.000	0.000	0.000
69	A	170	HIS	0	-0.019	-0.020	9.861	0.042	0.042	0.000	0.000	0.000	0.000
70	A	171	TYR	0	-0.038	-0.015	14.568	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	172	MET	0	-0.002	-0.002	10.847	0.003	0.003	0.000	0.000	0.000	0.000
72	A	173	ARG	1	0.906	0.957	15.610	0.041	0.041	0.000	0.000	0.000	0.000
73	A	174	PHE	0	-0.016	-0.010	16.409	-0.017	-0.017	0.000	0.000	0.000	0.000
74	A	175	HIS	0	0.057	0.034	18.571	0.019	0.019	0.000	0.000	0.000	0.000
75	A	176	VAL	0	-0.004	-0.010	20.755	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	177	GLU	-1	-0.898	-0.934	23.233	-0.083	-0.083	0.000	0.000	0.000	0.000
77	A	178	SER	0	0.009	-0.017	26.175	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	179	LYS	1	0.922	0.939	29.276	0.081	0.081	0.000	0.000	0.000	0.000
79	A	180	LYS	1	0.932	0.978	32.152	0.057	0.057	0.000	0.000	0.000	0.000
80	A	181	LYS	1	0.869	0.950	31.260	0.057	0.057	0.000	0.000	0.000	0.000
81	A	182	ILE	0	0.054	0.034	25.707	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	183	ALA	0	-0.007	-0.006	25.531	0.007	0.007	0.000	0.000	0.000	0.000
83	A	184	LEU	0	-0.038	-0.006	22.060	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	185	VAL	0	-0.002	-0.004	20.193	0.006	0.006	0.000	0.000	0.000	0.000
85	A	186	HIS	0	0.033	0.027	20.337	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	187	LEU	0	-0.002	-0.012	15.060	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	188	GLU	-1	-0.843	-0.897	17.787	0.007	0.007	0.000	0.000	0.000	0.000
88	A	189	ALA	0	-0.001	-0.003	14.588	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	190	LYS	1	0.971	0.985	15.834	0.009	0.009	0.000	0.000	0.000	0.000
90	A	191	GLU	-1	-0.824	-0.890	13.023	0.149	0.149	0.000	0.000	0.000	0.000
91	A	192	SER	0	0.056	0.057	15.016	0.004	0.004	0.000	0.000	0.000	0.000
92	A	193	LYS	1	0.822	0.876	15.907	-0.081	-0.081	0.000	0.000	0.000	0.000
93	A	194	GLN	0	-0.003	0.011	19.106	0.002	0.002	0.000	0.000	0.000	0.000
94	A	195	ASN	0	0.007	0.000	17.265	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	196	TYR	0	0.017	0.021	8.044	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	197	GLN	0	0.018	0.005	12.480	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	198	PRO	0	-0.024	-0.012	11.682	0.029	0.029	0.000	0.000	0.000	0.000
98	A	199	ASP	-1	-0.846	-0.930	14.599	-0.060	-0.060	0.000	0.000	0.000	0.000
99	A	200	PHE	0	-0.037	-0.035	15.054	0.000	0.000	0.000	0.000	0.000	0.000
100	A	201	ILE	0	-0.029	-0.024	19.206	0.008	0.008	0.000	0.000	0.000	0.000
101	A	202	ASN	0	0.065	0.010	21.090	0.000	0.000	0.000	0.000	0.000	0.000
102	A	203	MET	0	-0.027	0.005	19.190	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	204	TYR	0	-0.038	-0.008	22.648	0.005	0.005	0.000	0.000	0.000	0.000
104	A	205	VAL	0	0.009	-0.001	23.917	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	206	ASP	-1	-0.753	-0.852	26.087	-0.040	-0.040	0.000	0.000	0.000	0.000
106	A	207	VAL	0	0.023	0.006	28.058	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	208	PRO	0	0.008	-0.007	30.180	0.005	0.005	0.000	0.000	0.000	0.000
108	A	209	GLY	0	0.022	0.003	33.257	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	210	GLU	-1	-0.902	-0.931	33.312	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	211	LYS	1	0.928	0.970	34.117	0.032	0.032	0.000	0.000	0.000	0.000
111	A	212	ARG	1	0.817	0.893	28.557	0.033	0.033	0.000	0.000	0.000	0.000
112	A	213	TYR	0	-0.045	-0.049	28.442	0.002	0.002	0.000	0.000	0.000	0.000
113	A	214	TYR	0	-0.038	-0.035	27.091	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	215	LEU	0	-0.027	-0.006	23.329	0.000	0.000	0.000	0.000	0.000	0.000
115	A	216	ILE	0	-0.013	-0.011	21.436	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	217	LYS	1	0.971	0.988	25.411	0.039	0.039	0.000	0.000	0.000	0.000
117	A	218	PRO	0	0.020	0.009	25.641	0.000	0.000	0.000	0.000	0.000	0.000
118	A	219	LYS	1	0.976	0.990	26.978	0.006	0.006	0.000	0.000	0.000	0.000
119	A	220	LEU	0	-0.029	-0.011	28.208	0.002	0.002	0.000	0.000	0.000	0.000
120	A	221	HIS	0	-0.023	-0.006	30.152	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	222	PRO	0	0.004	-0.009	32.449	0.003	0.003	0.000	0.000	0.000	0.000
122	A	223	VAL	0	0.061	0.023	35.542	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	224	SER	0	-0.066	-0.018	38.879	0.000	0.000	0.000	0.000	0.000	0.000
124	A	225	ASN	-1	-0.939	-0.964	34.662	-0.024	-0.024	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:102:ACE )