FMO DATABASE

FMODB ID: 142ZZ

Calculation Name: 3U0C-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3U0C

Chain ID: A

ChEMBL ID:

UniProt ID: P18011

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	153
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1091168.341994
FMO2-HF: Nuclear repulsion	1031269.201161
FMO2-HF: Total energy	-59899.140832
FMO2-MP2: Total energy	-60077.392857

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:73:ACE )

Summations of interaction energy for fragment #1(A:73: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.
2.314	3.241	-0.006	-0.374	-0.546	0

Interaction energy analysis for fragmet #1(A:73:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.022

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].
3	A	75	ALA	0	0.070	0.034	3.810	1.049	1.892	-0.006	-0.363	-0.473
4	A	76	SER	0	0.033	0.020	6.484	0.380	0.380	0.000	0.000	0.000
5	A	77	SER	0	0.011	0.021	5.388	0.326	0.326	0.000	0.000	0.000
6	A	78	GLN	0	0.070	0.019	4.727	-0.026	0.058	0.000	-0.011	-0.073
7	A	79	LEU	0	-0.006	0.004	7.475	0.110	0.110	0.000	0.000	0.000
8	A	80	THR	0	-0.027	-0.036	10.530	0.058	0.058	0.000	0.000	0.000
9	A	81	LEU	0	0.020	0.017	8.022	0.046	0.046	0.000	0.000	0.000
10	A	82	LEU	0	-0.023	0.002	11.565	0.032	0.032	0.000	0.000	0.000
11	A	83	ILE	0	0.013	-0.002	13.345	0.013	0.013	0.000	0.000	0.000
12	A	84	GLY	0	0.033	0.021	15.201	0.009	0.009	0.000	0.000	0.000
13	A	85	ASN	0	-0.034	-0.026	14.801	0.002	0.002	0.000	0.000	0.000
14	A	86	LEU	0	-0.010	-0.016	17.103	0.003	0.003	0.000	0.000	0.000
15	A	87	ILE	0	0.008	0.001	19.398	0.002	0.002	0.000	0.000	0.000
16	A	88	GLN	0	-0.057	-0.008	19.299	-0.005	-0.005	0.000	0.000	0.000
17	A	89	ILE	0	-0.014	-0.009	21.625	0.002	0.002	0.000	0.000	0.000
18	A	90	LEU	0	-0.042	-0.018	22.560	-0.001	-0.001	0.000	0.000	0.000
19	A	91	GLY	0	0.020	0.021	24.658	-0.003	-0.003	0.000	0.000	0.000
20	A	92	GLU	-1	-0.896	-0.965	24.274	-0.049	-0.049	0.000	0.000	0.000
21	A	93	LYS	1	0.948	0.961	25.221	0.022	0.022	0.000	0.000	0.000
22	A	94	SER	0	0.009	0.012	27.382	-0.004	-0.004	0.000	0.000	0.000
23	A	95	LEU	0	0.037	0.020	21.404	-0.001	-0.001	0.000	0.000	0.000
24	A	96	THR	0	0.010	0.014	23.448	-0.011	-0.011	0.000	0.000	0.000
25	A	97	ALA	0	0.015	0.011	24.719	-0.010	-0.010	0.000	0.000	0.000
26	A	98	LEU	0	0.017	0.005	18.753	-0.010	-0.010	0.000	0.000	0.000
27	A	99	THR	0	0.049	0.020	20.058	-0.018	-0.018	0.000	0.000	0.000
28	A	100	ASN	0	-0.001	-0.004	20.578	-0.023	-0.023	0.000	0.000	0.000
29	A	101	LYS	1	0.937	0.965	20.753	0.051	0.051	0.000	0.000	0.000
30	A	102	ILE	0	-0.001	-0.001	15.479	-0.022	-0.022	0.000	0.000	0.000
31	A	103	THR	0	0.004	0.002	17.181	-0.039	-0.039	0.000	0.000	0.000
32	A	104	ALA	0	0.009	0.010	19.199	-0.019	-0.019	0.000	0.000	0.000
33	A	105	TRP	0	0.017	0.010	10.393	-0.043	-0.043	0.000	0.000	0.000
34	A	106	LYS	1	0.899	0.949	12.562	0.322	0.322	0.000	0.000	0.000
35	A	107	SER	0	-0.005	0.009	15.816	-0.032	-0.032	0.000	0.000	0.000
36	A	108	GLN	0	0.025	0.009	17.438	0.012	0.012	0.000	0.000	0.000
37	A	109	GLN	0	-0.056	-0.038	12.886	0.040	0.040	0.000	0.000	0.000
38	A	110	GLN	0	-0.010	-0.009	13.255	-0.004	-0.004	0.000	0.000	0.000
39	A	111	ALA	0	0.037	0.030	16.691	0.010	0.010	0.000	0.000	0.000
40	A	112	ARG	1	0.951	0.960	17.021	0.210	0.210	0.000	0.000	0.000
41	A	113	GLN	0	-0.039	-0.012	10.985	0.022	0.022	0.000	0.000	0.000
42	A	114	GLN	0	-0.014	-0.009	16.588	0.011	0.011	0.000	0.000	0.000
43	A	115	LYS	1	0.858	0.923	19.925	0.147	0.147	0.000	0.000	0.000
44	A	116	ASN	0	-0.011	-0.016	16.619	0.034	0.034	0.000	0.000	0.000
45	A	117	LEU	0	-0.025	-0.010	16.828	0.010	0.010	0.000	0.000	0.000
46	A	118	GLU	-1	-0.780	-0.849	20.040	-0.122	-0.122	0.000	0.000	0.000
47	A	119	PHE	0	0.031	-0.003	22.955	0.013	0.013	0.000	0.000	0.000
48	A	120	SER	0	0.007	0.002	20.873	0.013	0.013	0.000	0.000	0.000
49	A	121	ASP	-1	-0.930	-0.951	22.969	-0.145	-0.145	0.000	0.000	0.000
50	A	122	LYS	1	0.924	0.972	25.062	0.096	0.096	0.000	0.000	0.000
51	A	123	ILE	0	0.016	0.006	25.891	0.012	0.012	0.000	0.000	0.000
52	A	124	ASN	0	-0.006	-0.001	23.560	0.014	0.014	0.000	0.000	0.000
53	A	125	THR	0	-0.056	-0.020	27.777	0.009	0.009	0.000	0.000	0.000
54	A	126	LEU	0	-0.017	-0.011	30.748	0.007	0.007	0.000	0.000	0.000
55	A	127	LEU	0	0.012	0.019	29.020	0.006	0.006	0.000	0.000	0.000
56	A	128	SER	0	0.017	0.013	31.713	0.008	0.008	0.000	0.000	0.000
57	A	129	GLU	-1	-0.939	-0.995	33.351	-0.059	-0.059	0.000	0.000	0.000
58	A	130	THR	0	-0.019	-0.016	35.389	0.006	0.006	0.000	0.000	0.000
59	A	131	GLU	-1	-0.925	-0.967	33.658	-0.047	-0.047	0.000	0.000	0.000
60	A	132	GLY	0	-0.069	-0.034	37.431	0.004	0.004	0.000	0.000	0.000
61	A	133	LEU	0	0.020	-0.005	39.577	0.003	0.003	0.000	0.000	0.000
62	A	134	THR	0	0.003	0.012	39.959	0.003	0.003	0.000	0.000	0.000
63	A	135	ARG	1	0.983	0.995	37.430	0.043	0.043	0.000	0.000	0.000
64	A	136	ASP	-1	-0.957	-0.972	43.391	-0.033	-0.033	0.000	0.000	0.000
65	A	137	TYR	0	-0.039	-0.028	45.216	0.002	0.002	0.000	0.000	0.000
66	A	138	GLU	-1	-0.875	-0.936	44.169	-0.026	-0.026	0.000	0.000	0.000
67	A	139	LYS	1	0.930	0.963	47.536	0.028	0.028	0.000	0.000	0.000
68	A	140	GLN	0	-0.063	-0.052	49.445	0.002	0.002	0.000	0.000	0.000
69	A	141	ILE	0	0.090	0.061	50.242	0.001	0.001	0.000	0.000	0.000
70	A	142	ASN	0	-0.031	-0.018	51.975	0.002	0.002	0.000	0.000	0.000
71	A	143	LYS	1	0.861	0.926	52.605	0.023	0.023	0.000	0.000	0.000
72	A	144	LEU	0	0.039	0.021	55.350	0.001	0.001	0.000	0.000	0.000
73	A	145	LYS	1	1.045	1.032	56.382	0.017	0.017	0.000	0.000	0.000
74	A	146	ASN	0	-0.048	-0.037	57.627	0.001	0.001	0.000	0.000	0.000
75	A	147	ALA	0	-0.011	0.002	59.828	0.001	0.001	0.000	0.000	0.000
76	A	148	ASP	-1	-0.764	-0.870	61.153	-0.016	-0.016	0.000	0.000	0.000
77	A	149	SER	0	-0.061	-0.026	62.483	0.001	0.001	0.000	0.000	0.000
78	A	150	LYS	1	0.936	0.967	64.357	0.016	0.016	0.000	0.000	0.000
79	A	151	ILE	0	-0.009	-0.003	65.254	0.000	0.000	0.000	0.000	0.000
80	A	152	LYS	1	1.020	1.016	67.291	0.012	0.012	0.000	0.000	0.000
81	A	153	ASP	-1	-0.934	-0.966	68.841	-0.011	-0.011	0.000	0.000	0.000
82	A	154	LEU	0	-0.080	-0.065	69.289	0.000	0.000	0.000	0.000	0.000
83	A	155	GLU	-1	-0.923	-0.958	71.236	-0.012	-0.012	0.000	0.000	0.000
84	A	156	ASN	0	0.009	0.012	72.164	0.000	0.000	0.000	0.000	0.000
85	A	157	LYS	1	0.896	0.961	72.945	0.011	0.011	0.000	0.000	0.000
86	A	158	ILE	0	0.030	0.010	75.293	0.000	0.000	0.000	0.000	0.000
87	A	159	ASN	0	0.074	0.035	77.535	0.000	0.000	0.000	0.000	0.000
88	A	160	GLN	0	-0.033	-0.012	77.366	0.000	0.000	0.000	0.000	0.000
89	A	161	ILE	0	-0.039	-0.014	80.783	0.000	0.000	0.000	0.000	0.000
90	A	162	GLN	0	-0.050	-0.032	80.965	0.000	0.000	0.000	0.000	0.000
91	A	163	THR	0	0.013	0.012	83.412	0.000	0.000	0.000	0.000	0.000
92	A	164	ARG	1	0.931	0.971	85.182	0.008	0.008	0.000	0.000	0.000
93	A	165	LEU	0	-0.055	-0.040	85.253	0.000	0.000	0.000	0.000	0.000
94	A	166	SER	0	-0.088	-0.036	88.215	0.000	0.000	0.000	0.000	0.000
95	A	167	GLU	-1	-0.960	-0.976	89.422	-0.007	-0.007	0.000	0.000	0.000
96	A	168	LEU	0	-0.095	-0.022	90.518	0.000	0.000	0.000	0.000	0.000
97	A	169	ASP	-1	-0.873	-0.957	93.139	-0.006	-0.006	0.000	0.000	0.000
98	A	170	PRO	0	0.000	0.011	96.153	0.000	0.000	0.000	0.000	0.000
99	A	171	GLU	-1	-0.894	-0.908	96.483	-0.007	-0.007	0.000	0.000	0.000
100	A	172	SER	0	-0.044	-0.050	94.480	0.000	0.000	0.000	0.000	0.000
101	A	173	PRO	0	0.001	-0.026	95.511	0.000	0.000	0.000	0.000	0.000
102	A	174	GLU	-1	-0.934	-0.969	90.601	-0.007	-0.007	0.000	0.000	0.000
103	A	175	LYS	1	0.986	0.999	90.149	0.007	0.007	0.000	0.000	0.000
104	A	176	LYS	1	0.967	0.970	89.578	0.008	0.008	0.000	0.000	0.000
105	A	177	LYS	1	0.895	0.930	85.591	0.008	0.008	0.000	0.000	0.000
106	A	178	LEU	0	0.110	0.055	85.135	0.000	0.000	0.000	0.000	0.000
107	A	179	SER	0	0.062	0.035	84.514	0.000	0.000	0.000	0.000	0.000
108	A	180	ARG	1	0.905	0.950	84.366	0.009	0.009	0.000	0.000	0.000
109	A	181	GLU	-1	-0.935	-0.978	81.200	-0.009	-0.009	0.000	0.000	0.000
110	A	182	GLU	-1	-0.810	-0.904	79.876	-0.010	-0.010	0.000	0.000	0.000
111	A	183	ILE	0	-0.021	0.003	79.767	0.000	0.000	0.000	0.000	0.000
112	A	184	GLN	0	-0.013	-0.006	77.617	-0.001	-0.001	0.000	0.000	0.000
113	A	185	LEU	0	-0.050	-0.030	75.353	-0.001	-0.001	0.000	0.000	0.000
114	A	186	THR	0	0.041	0.025	74.671	0.000	0.000	0.000	0.000	0.000
115	A	187	ILE	0	0.022	0.019	73.748	0.000	0.000	0.000	0.000	0.000
116	A	188	LYS	1	0.870	0.935	71.509	0.012	0.012	0.000	0.000	0.000
117	A	189	LYS	1	0.982	0.997	70.125	0.013	0.013	0.000	0.000	0.000
118	A	190	ASP	-1	-0.881	-0.936	69.868	-0.014	-0.014	0.000	0.000	0.000
119	A	191	ALA	0	-0.052	-0.031	68.273	-0.001	-0.001	0.000	0.000	0.000
120	A	192	ALA	0	-0.025	-0.023	65.843	-0.001	-0.001	0.000	0.000	0.000
121	A	193	VAL	0	0.049	0.030	65.068	0.000	0.000	0.000	0.000	0.000
122	A	194	LYS	1	0.958	0.984	64.539	0.017	0.017	0.000	0.000	0.000
123	A	195	ASP	-1	-0.960	-0.992	61.210	-0.020	-0.020	0.000	0.000	0.000
124	A	196	ARG	1	0.827	0.898	60.227	0.017	0.017	0.000	0.000	0.000
125	A	197	THR	0	-0.031	-0.013	59.806	-0.001	-0.001	0.000	0.000	0.000
126	A	198	LEU	0	0.013	0.002	58.262	-0.001	-0.001	0.000	0.000	0.000
127	A	199	ILE	0	-0.043	-0.012	55.187	-0.001	-0.001	0.000	0.000	0.000
128	A	200	GLU	-1	-0.860	-0.924	54.894	-0.021	-0.021	0.000	0.000	0.000
129	A	201	GLN	0	0.038	0.012	54.929	-0.002	-0.002	0.000	0.000	0.000
130	A	202	LYS	1	0.921	0.962	51.761	0.024	0.024	0.000	0.000	0.000
131	A	203	THR	0	-0.002	0.003	50.608	-0.001	-0.001	0.000	0.000	0.000
132	A	204	LEU	0	0.035	0.015	49.866	-0.001	-0.001	0.000	0.000	0.000
133	A	205	SER	0	-0.033	-0.009	49.724	-0.002	-0.002	0.000	0.000	0.000
134	A	206	ILE	0	-0.026	-0.027	45.151	-0.002	-0.002	0.000	0.000	0.000
135	A	207	HIS	0	0.026	0.015	45.259	-0.002	-0.002	0.000	0.000	0.000
136	A	208	SER	0	0.003	0.007	45.569	-0.002	-0.002	0.000	0.000	0.000
137	A	209	LYS	1	0.947	0.971	42.984	0.037	0.037	0.000	0.000	0.000
138	A	210	LEU	0	0.003	0.003	40.209	-0.003	-0.003	0.000	0.000	0.000
139	A	211	THR	0	0.036	0.019	40.568	-0.002	-0.002	0.000	0.000	0.000
140	A	212	ASP	-1	-0.852	-0.931	40.032	-0.055	-0.055	0.000	0.000	0.000
141	A	213	LYS	1	0.858	0.945	36.748	0.049	0.049	0.000	0.000	0.000
142	A	214	SER	0	-0.042	-0.013	36.339	-0.003	-0.003	0.000	0.000	0.000
143	A	215	MET	0	0.027	0.018	37.129	-0.001	-0.001	0.000	0.000	0.000
144	A	216	GLN	0	-0.077	-0.064	34.965	-0.008	-0.008	0.000	0.000	0.000
145	A	217	LEU	0	-0.021	-0.007	30.495	-0.005	-0.005	0.000	0.000	0.000
146	A	218	GLU	-1	-0.915	-0.951	32.321	-0.057	-0.057	0.000	0.000	0.000
147	A	219	LYS	1	0.952	0.978	33.499	0.069	0.069	0.000	0.000	0.000
148	A	220	GLU	-1	-0.938	-0.986	29.197	-0.103	-0.103	0.000	0.000	0.000
149	A	221	ILE	0	-0.069	-0.033	28.104	-0.009	-0.009	0.000	0.000	0.000
150	A	222	ASP	-1	-0.894	-0.941	29.303	-0.070	-0.070	0.000	0.000	0.000
151	A	223	SER	0	-0.124	-0.049	30.014	-0.003	-0.003	0.000	0.000	0.000
152	A	224	PHE	0	-0.015	-0.007	20.838	-0.013	-0.013	0.000	0.000	0.000
153	A	225	NME	0	-0.047	-0.023	22.924	0.001	0.001	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:73:ACE )