FMO DATABASE

FMODB ID: 531QZ

Calculation Name: 3U0C-A-Xray372

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: 2023-06-20

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	151
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1085693.846851
FMO2-HF: Nuclear repulsion	1025965.598095
FMO2-HF: Total energy	-59728.248757
FMO2-MP2: Total energy	-59905.967953

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:74:ASN)

Summations of interaction energy for fragment #1(A:74:ASN)

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.
-32.925	-25.228	5.285	-5.592	-7.391	0.032

Interaction energy analysis for fragmet #1(A:74:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.070 / 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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	76	SER	0	0.030	0.019	2.611	-5.910	-2.683	0.901	-1.816	-2.313	0.017
4	A	77	SER	0	0.004	0.018	2.098	-14.530	-11.006	4.349	-3.428	-4.445	0.014
5	A	78	GLN	0	0.077	0.023	3.051	-3.758	-2.812	0.035	-0.348	-0.633	0.001
6	A	79	LEU	0	-0.003	0.004	5.676	-0.452	-0.452	0.000	0.000	0.000	0.000
7	A	80	THR	0	-0.035	-0.039	6.180	-0.751	-0.751	0.000	0.000	0.000	0.000
8	A	81	LEU	0	0.024	0.018	6.897	-0.523	-0.523	0.000	0.000	0.000	0.000
9	A	82	LEU	0	-0.021	0.003	9.823	-0.276	-0.276	0.000	0.000	0.000	0.000
10	A	83	ILE	0	0.013	-0.002	11.464	-0.196	-0.196	0.000	0.000	0.000	0.000
11	A	84	GLY	0	0.031	0.020	12.600	-0.164	-0.164	0.000	0.000	0.000	0.000
12	A	85	ASN	0	-0.034	-0.026	13.863	-0.177	-0.177	0.000	0.000	0.000	0.000
13	A	86	LEU	0	-0.009	-0.015	15.734	-0.083	-0.083	0.000	0.000	0.000	0.000
14	A	87	ILE	0	0.008	0.000	16.828	-0.085	-0.085	0.000	0.000	0.000	0.000
15	A	88	GLN	0	-0.057	-0.008	18.444	-0.081	-0.081	0.000	0.000	0.000	0.000
16	A	89	ILE	0	-0.014	-0.009	20.263	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	90	LEU	0	-0.039	-0.016	21.019	-0.032	-0.032	0.000	0.000	0.000	0.000
18	A	91	GLY	0	0.017	0.020	22.593	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.895	-0.964	20.629	0.576	0.576	0.000	0.000	0.000	0.000
20	A	93	LYS	1	0.948	0.961	21.788	-0.330	-0.330	0.000	0.000	0.000	0.000
21	A	94	SER	0	0.009	0.011	24.705	0.013	0.013	0.000	0.000	0.000	0.000
22	A	95	LEU	0	0.036	0.021	18.830	0.019	0.019	0.000	0.000	0.000	0.000
23	A	96	THR	0	0.010	0.014	19.586	0.086	0.086	0.000	0.000	0.000	0.000
24	A	97	ALA	0	0.015	0.011	20.077	0.054	0.054	0.000	0.000	0.000	0.000
25	A	98	LEU	0	0.017	0.005	16.003	0.040	0.040	0.000	0.000	0.000	0.000
26	A	99	THR	0	0.049	0.020	15.594	0.160	0.160	0.000	0.000	0.000	0.000
27	A	100	ASN	0	-0.003	-0.004	15.452	0.155	0.155	0.000	0.000	0.000	0.000
28	A	101	LYS	1	0.938	0.965	16.624	-0.623	-0.623	0.000	0.000	0.000	0.000
29	A	102	ILE	0	-0.001	0.000	10.524	0.109	0.109	0.000	0.000	0.000	0.000
30	A	103	THR	0	0.002	0.002	11.648	0.312	0.312	0.000	0.000	0.000	0.000
31	A	104	ALA	0	0.011	0.011	13.085	0.043	0.043	0.000	0.000	0.000	0.000
32	A	105	TRP	0	0.018	0.010	6.230	0.236	0.236	0.000	0.000	0.000	0.000
33	A	106	LYS	1	0.897	0.949	6.865	-4.293	-4.293	0.000	0.000	0.000	0.000
34	A	107	SER	0	-0.006	0.008	9.777	-0.109	-0.109	0.000	0.000	0.000	0.000
35	A	108	GLN	0	0.027	0.009	12.608	-0.252	-0.252	0.000	0.000	0.000	0.000
36	A	109	GLN	0	-0.044	-0.034	7.915	-0.353	-0.353	0.000	0.000	0.000	0.000
37	A	110	GLN	0	-0.022	-0.014	6.202	-0.458	-0.458	0.000	0.000	0.000	0.000
38	A	111	ALA	0	0.035	0.029	9.968	-0.247	-0.247	0.000	0.000	0.000	0.000
39	A	112	ARG	1	0.950	0.960	11.760	-0.668	-0.668	0.000	0.000	0.000	0.000
40	A	113	GLN	0	-0.038	-0.013	4.871	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	114	GLN	0	-0.017	-0.010	10.646	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	115	LYS	1	0.881	0.931	13.505	-0.086	-0.086	0.000	0.000	0.000	0.000
43	A	116	ASN	0	-0.015	-0.018	11.915	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	117	LEU	0	-0.026	-0.010	11.314	-0.047	-0.047	0.000	0.000	0.000	0.000
45	A	118	GLU	-1	-0.781	-0.850	14.892	-0.037	-0.037	0.000	0.000	0.000	0.000
46	A	119	PHE	0	0.032	-0.002	18.036	0.002	0.002	0.000	0.000	0.000	0.000
47	A	120	SER	0	0.007	0.001	17.073	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	121	ASP	-1	-0.933	-0.952	18.613	-0.392	-0.392	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.924	0.972	20.698	0.122	0.122	0.000	0.000	0.000	0.000
50	A	123	ILE	0	0.017	0.007	22.312	0.017	0.017	0.000	0.000	0.000	0.000
51	A	124	ASN	0	-0.006	-0.001	20.616	0.027	0.027	0.000	0.000	0.000	0.000
52	A	125	THR	0	-0.059	-0.021	24.467	0.010	0.010	0.000	0.000	0.000	0.000
53	A	126	LEU	0	-0.015	-0.010	26.790	0.011	0.011	0.000	0.000	0.000	0.000
54	A	127	LEU	0	0.012	0.019	26.612	0.013	0.013	0.000	0.000	0.000	0.000
55	A	128	SER	0	0.019	0.014	28.615	0.014	0.014	0.000	0.000	0.000	0.000
56	A	129	GLU	-1	-0.942	-0.995	30.407	-0.104	-0.104	0.000	0.000	0.000	0.000
57	A	130	THR	0	-0.016	-0.015	32.141	0.015	0.015	0.000	0.000	0.000	0.000
58	A	131	GLU	-1	-0.927	-0.968	31.563	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	132	GLY	0	-0.071	-0.035	34.755	0.005	0.005	0.000	0.000	0.000	0.000
60	A	133	LEU	0	0.023	-0.003	36.229	0.008	0.008	0.000	0.000	0.000	0.000
61	A	134	THR	0	0.002	0.011	37.298	0.010	0.010	0.000	0.000	0.000	0.000
62	A	135	ARG	1	0.984	0.995	35.123	0.135	0.135	0.000	0.000	0.000	0.000
63	A	136	ASP	-1	-0.960	-0.973	40.793	-0.085	-0.085	0.000	0.000	0.000	0.000
64	A	137	TYR	0	-0.037	-0.028	42.334	0.007	0.007	0.000	0.000	0.000	0.000
65	A	138	GLU	-1	-0.874	-0.936	42.198	-0.079	-0.079	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.930	0.963	45.061	0.084	0.084	0.000	0.000	0.000	0.000
67	A	140	GLN	0	-0.064	-0.052	46.803	0.006	0.006	0.000	0.000	0.000	0.000
68	A	141	ILE	0	0.091	0.061	47.721	0.004	0.004	0.000	0.000	0.000	0.000
69	A	142	ASN	0	-0.032	-0.019	49.605	0.004	0.004	0.000	0.000	0.000	0.000
70	A	143	LYS	1	0.859	0.925	49.935	0.065	0.065	0.000	0.000	0.000	0.000
71	A	144	LEU	0	0.039	0.022	52.682	0.002	0.002	0.000	0.000	0.000	0.000
72	A	145	LYS	1	1.048	1.032	54.303	0.052	0.052	0.000	0.000	0.000	0.000
73	A	146	ASN	0	-0.046	-0.036	55.510	0.003	0.003	0.000	0.000	0.000	0.000
74	A	147	ALA	0	-0.015	0.001	57.253	0.001	0.001	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.761	-0.869	58.483	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	149	SER	0	-0.061	-0.026	60.300	0.002	0.002	0.000	0.000	0.000	0.000
77	A	150	LYS	1	0.934	0.966	61.911	0.040	0.040	0.000	0.000	0.000	0.000
78	A	151	ILE	0	-0.008	-0.003	62.145	0.001	0.001	0.000	0.000	0.000	0.000
79	A	152	LYS	1	1.022	1.017	64.793	0.030	0.030	0.000	0.000	0.000	0.000
80	A	153	ASP	-1	-0.934	-0.966	66.439	-0.032	-0.032	0.000	0.000	0.000	0.000
81	A	154	LEU	0	-0.084	-0.065	66.492	0.001	0.001	0.000	0.000	0.000	0.000
82	A	155	GLU	-1	-0.915	-0.956	68.331	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	156	ASN	0	0.004	0.010	70.043	0.002	0.002	0.000	0.000	0.000	0.000
84	A	157	LYS	1	0.899	0.961	70.658	0.033	0.033	0.000	0.000	0.000	0.000
85	A	158	ILE	0	0.030	0.011	72.368	0.001	0.001	0.000	0.000	0.000	0.000
86	A	159	ASN	0	0.073	0.034	74.892	0.001	0.001	0.000	0.000	0.000	0.000
87	A	160	GLN	0	-0.033	-0.012	75.334	0.000	0.000	0.000	0.000	0.000	0.000
88	A	161	ILE	0	-0.041	-0.015	78.138	0.001	0.001	0.000	0.000	0.000	0.000
89	A	162	GLN	0	-0.048	-0.031	77.847	0.001	0.001	0.000	0.000	0.000	0.000
90	A	163	THR	0	0.012	0.012	81.014	0.001	0.001	0.000	0.000	0.000	0.000
91	A	164	ARG	1	0.932	0.970	82.779	0.023	0.023	0.000	0.000	0.000	0.000
92	A	165	LEU	0	-0.054	-0.039	82.410	0.000	0.000	0.000	0.000	0.000	0.000
93	A	166	SER	0	-0.087	-0.035	85.575	0.001	0.001	0.000	0.000	0.000	0.000
94	A	167	GLU	-1	-0.961	-0.976	87.212	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	168	LEU	0	-0.098	-0.024	87.941	0.000	0.000	0.000	0.000	0.000	0.000
96	A	169	ASP	-1	-0.870	-0.955	90.595	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	170	PRO	0	0.000	0.011	93.439	0.000	0.000	0.000	0.000	0.000	0.000
98	A	171	GLU	-1	-0.893	-0.907	93.527	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	172	SER	0	-0.046	-0.050	91.928	0.000	0.000	0.000	0.000	0.000	0.000
100	A	173	PRO	0	0.002	-0.026	92.714	0.000	0.000	0.000	0.000	0.000	0.000
101	A	174	GLU	-1	-0.935	-0.970	88.101	-0.021	-0.021	0.000	0.000	0.000	0.000
102	A	175	LYS	1	0.985	1.000	87.463	0.015	0.015	0.000	0.000	0.000	0.000
103	A	176	LYS	1	0.967	0.969	86.657	0.019	0.019	0.000	0.000	0.000	0.000
104	A	177	LYS	1	0.896	0.931	83.060	0.024	0.024	0.000	0.000	0.000	0.000
105	A	178	LEU	0	0.110	0.055	82.581	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	179	SER	0	0.061	0.034	81.630	0.000	0.000	0.000	0.000	0.000	0.000
107	A	180	ARG	1	0.905	0.950	81.199	0.022	0.022	0.000	0.000	0.000	0.000
108	A	181	GLU	-1	-0.935	-0.978	78.356	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	182	GLU	-1	-0.809	-0.904	76.954	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	183	ILE	0	-0.022	0.003	76.607	0.000	0.000	0.000	0.000	0.000	0.000
111	A	184	GLN	0	-0.013	-0.006	74.333	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	185	LEU	0	-0.052	-0.030	72.537	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	186	THR	0	0.044	0.026	71.591	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	187	ILE	0	0.020	0.018	70.250	0.000	0.000	0.000	0.000	0.000	0.000
115	A	188	LYS	1	0.869	0.935	68.325	0.031	0.031	0.000	0.000	0.000	0.000
116	A	189	LYS	1	0.983	0.998	66.900	0.023	0.023	0.000	0.000	0.000	0.000
117	A	190	ASP	-1	-0.879	-0.936	66.540	-0.024	-0.024	0.000	0.000	0.000	0.000
118	A	191	ALA	0	-0.054	-0.032	64.710	0.000	0.000	0.000	0.000	0.000	0.000
119	A	192	ALA	0	-0.027	-0.024	62.579	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	193	VAL	0	0.052	0.031	61.799	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	194	LYS	1	0.957	0.984	60.593	0.030	0.030	0.000	0.000	0.000	0.000
122	A	195	ASP	-1	-0.961	-0.993	57.735	-0.043	-0.043	0.000	0.000	0.000	0.000
123	A	196	ARG	1	0.826	0.898	56.989	0.029	0.029	0.000	0.000	0.000	0.000
124	A	197	THR	0	-0.029	-0.012	56.370	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	198	LEU	0	0.011	0.002	54.178	0.000	0.000	0.000	0.000	0.000	0.000
126	A	199	ILE	0	-0.043	-0.011	52.024	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	200	GLU	-1	-0.858	-0.924	51.418	-0.031	-0.031	0.000	0.000	0.000	0.000
128	A	201	GLN	0	0.034	0.011	51.304	0.000	0.000	0.000	0.000	0.000	0.000
129	A	202	LYS	1	0.923	0.963	48.099	0.053	0.053	0.000	0.000	0.000	0.000
130	A	203	THR	0	-0.001	0.003	46.878	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.033	0.014	46.346	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	205	SER	0	-0.032	-0.008	45.429	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	206	ILE	0	-0.025	-0.027	41.654	0.000	0.000	0.000	0.000	0.000	0.000
134	A	207	HIS	0	0.024	0.015	41.513	0.000	0.000	0.000	0.000	0.000	0.000
135	A	208	SER	0	0.003	0.007	41.797	0.002	0.002	0.000	0.000	0.000	0.000
136	A	209	LYS	1	0.948	0.971	38.828	0.062	0.062	0.000	0.000	0.000	0.000
137	A	210	LEU	0	0.001	0.003	36.830	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	211	THR	0	0.038	0.020	36.752	0.000	0.000	0.000	0.000	0.000	0.000
139	A	212	ASP	-1	-0.853	-0.932	35.229	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	213	LYS	1	0.856	0.944	32.535	0.075	0.075	0.000	0.000	0.000	0.000
141	A	214	SER	0	-0.040	-0.012	32.204	0.000	0.000	0.000	0.000	0.000	0.000
142	A	215	MET	0	0.027	0.018	32.958	0.006	0.006	0.000	0.000	0.000	0.000
143	A	216	GLN	0	-0.076	-0.064	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	217	LEU	0	-0.020	-0.006	26.819	0.000	0.000	0.000	0.000	0.000	0.000
145	A	218	GLU	-1	-0.915	-0.951	27.928	0.018	0.018	0.000	0.000	0.000	0.000
146	A	219	LYS	1	0.951	0.977	28.909	0.014	0.014	0.000	0.000	0.000	0.000
147	A	220	GLU	-1	-0.935	-0.985	24.107	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	221	ILE	0	-0.069	-0.032	24.143	0.008	0.008	0.000	0.000	0.000	0.000
149	A	222	ASP	-1	-0.891	-0.939	24.923	0.071	0.071	0.000	0.000	0.000	0.000
150	A	223	SER	0	-0.129	-0.047	24.416	0.021	0.021	0.000	0.000	0.000	0.000
151	A	224	PHE	0	-0.069	-0.035	16.624	0.032	0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:ASN)