FMO DATABASE

FMODB ID: VR3Z1

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
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
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1088072.377407
FMO2-HF: Nuclear repulsion	1028342.208205
FMO2-HF: Total energy	-59730.169202
FMO2-MP2: Total energy	-59907.740837

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.
-37.904	-31.37	6.275	-5.03	-7.778	0.034

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 : 0.078 / q_NPA : 0.030

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	0.060	0.037	2.295	-9.742	-7.310	3.257	-2.319	-3.369	0.024
4	A	77	SER	0	-0.031	-0.015	2.273	-15.324	-11.856	3.012	-2.513	-3.968	0.010
5	A	78	GLN	0	0.071	0.024	3.580	-2.732	-2.098	0.006	-0.198	-0.441	0.000
6	A	79	LEU	0	0.007	0.006	6.083	-0.772	-0.772	0.000	0.000	0.000	0.000
7	A	80	THR	0	-0.035	-0.035	6.359	-0.862	-0.862	0.000	0.000	0.000	0.000
8	A	81	LEU	0	0.022	0.012	7.319	-0.464	-0.464	0.000	0.000	0.000	0.000
9	A	82	LEU	0	-0.015	0.006	10.127	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	83	ILE	0	0.010	-0.003	11.375	-0.202	-0.202	0.000	0.000	0.000	0.000
11	A	84	GLY	0	0.024	0.016	12.728	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	85	ASN	0	0.006	-0.006	14.210	-0.193	-0.193	0.000	0.000	0.000	0.000
13	A	86	LEU	0	-0.016	-0.002	15.436	-0.059	-0.059	0.000	0.000	0.000	0.000
14	A	87	ILE	0	0.005	-0.008	16.356	-0.083	-0.083	0.000	0.000	0.000	0.000
15	A	88	GLN	0	-0.080	-0.032	17.925	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	89	ILE	0	-0.016	-0.004	20.367	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	90	LEU	0	-0.021	-0.006	20.780	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	91	GLY	0	0.036	0.044	22.734	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.787	-0.899	20.309	0.390	0.390	0.000	0.000	0.000	0.000
20	A	93	LYS	1	0.855	0.900	21.685	-0.248	-0.248	0.000	0.000	0.000	0.000
21	A	94	SER	0	-0.011	-0.008	23.841	0.027	0.027	0.000	0.000	0.000	0.000
22	A	95	LEU	0	0.041	0.026	18.394	0.049	0.049	0.000	0.000	0.000	0.000
23	A	96	THR	0	0.000	0.013	19.024	0.112	0.112	0.000	0.000	0.000	0.000
24	A	97	ALA	0	0.010	0.006	19.501	0.065	0.065	0.000	0.000	0.000	0.000
25	A	98	LEU	0	-0.016	-0.002	15.048	0.057	0.057	0.000	0.000	0.000	0.000
26	A	99	THR	0	0.050	0.001	14.971	0.193	0.193	0.000	0.000	0.000	0.000
27	A	100	ASN	0	0.012	0.010	14.863	0.132	0.132	0.000	0.000	0.000	0.000
28	A	101	LYS	1	0.964	0.987	15.897	-0.792	-0.792	0.000	0.000	0.000	0.000
29	A	102	ILE	0	0.016	0.007	9.811	0.183	0.183	0.000	0.000	0.000	0.000
30	A	103	THR	0	-0.021	-0.015	10.914	0.341	0.341	0.000	0.000	0.000	0.000
31	A	104	ALA	0	0.007	0.001	12.793	0.000	0.000	0.000	0.000	0.000	0.000
32	A	105	TRP	0	-0.001	-0.005	5.621	0.227	0.227	0.000	0.000	0.000	0.000
33	A	106	LYS	1	0.869	0.926	6.278	-4.307	-4.307	0.000	0.000	0.000	0.000
34	A	107	SER	0	0.002	0.011	9.414	-0.184	-0.184	0.000	0.000	0.000	0.000
35	A	108	GLN	0	0.034	0.029	12.279	-0.303	-0.303	0.000	0.000	0.000	0.000
36	A	109	GLN	0	0.007	-0.003	7.537	-0.617	-0.617	0.000	0.000	0.000	0.000
37	A	110	GLN	0	-0.030	-0.006	6.207	-0.719	-0.719	0.000	0.000	0.000	0.000
38	A	111	ALA	0	0.032	0.026	9.850	-0.230	-0.230	0.000	0.000	0.000	0.000
39	A	112	ARG	1	0.910	0.936	11.687	-1.223	-1.223	0.000	0.000	0.000	0.000
40	A	113	GLN	0	-0.008	0.001	5.651	-0.027	-0.027	0.000	0.000	0.000	0.000
41	A	114	GLN	0	-0.020	-0.013	11.023	-0.097	-0.097	0.000	0.000	0.000	0.000
42	A	115	LYS	1	0.869	0.931	13.719	-0.205	-0.205	0.000	0.000	0.000	0.000
43	A	116	ASN	0	-0.047	-0.042	13.372	-0.043	-0.043	0.000	0.000	0.000	0.000
44	A	117	LEU	0	-0.008	0.005	11.557	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	118	GLU	-1	-0.828	-0.899	15.561	0.042	0.042	0.000	0.000	0.000	0.000
46	A	119	PHE	0	0.019	0.005	18.603	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	120	SER	0	-0.027	-0.018	17.686	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	121	ASP	-1	-0.855	-0.917	19.087	-0.320	-0.320	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.839	0.937	21.367	0.047	0.047	0.000	0.000	0.000	0.000
50	A	123	ILE	0	0.015	0.012	22.970	0.007	0.007	0.000	0.000	0.000	0.000
51	A	124	ASN	0	-0.024	-0.016	20.950	0.021	0.021	0.000	0.000	0.000	0.000
52	A	125	THR	0	-0.078	-0.051	24.963	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	126	LEU	0	0.021	0.006	27.269	0.004	0.004	0.000	0.000	0.000	0.000
54	A	127	LEU	0	0.004	0.027	27.851	0.010	0.010	0.000	0.000	0.000	0.000
55	A	128	SER	0	0.049	0.022	29.421	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	129	GLU	-1	-0.892	-0.955	30.499	-0.056	-0.056	0.000	0.000	0.000	0.000
57	A	130	THR	0	0.000	-0.019	32.665	0.008	0.008	0.000	0.000	0.000	0.000
58	A	131	GLU	-1	-0.822	-0.881	32.566	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	132	GLY	0	-0.045	-0.014	35.361	0.000	0.000	0.000	0.000	0.000	0.000
60	A	133	LEU	0	-0.018	-0.020	36.764	0.003	0.003	0.000	0.000	0.000	0.000
61	A	134	THR	0	-0.010	-0.014	37.908	0.008	0.008	0.000	0.000	0.000	0.000
62	A	135	ARG	1	0.880	0.922	35.225	0.077	0.077	0.000	0.000	0.000	0.000
63	A	136	ASP	-1	-0.845	-0.915	41.550	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	137	TYR	0	-0.005	0.008	43.044	0.004	0.004	0.000	0.000	0.000	0.000
65	A	138	GLU	-1	-0.881	-0.945	42.983	-0.026	-0.026	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.802	0.889	44.600	0.058	0.058	0.000	0.000	0.000	0.000
67	A	140	GLN	0	-0.079	-0.050	46.844	0.001	0.001	0.000	0.000	0.000	0.000
68	A	141	ILE	0	0.062	0.038	48.550	0.002	0.002	0.000	0.000	0.000	0.000
69	A	142	ASN	0	0.010	0.003	50.447	0.004	0.004	0.000	0.000	0.000	0.000
70	A	143	LYS	1	0.911	0.956	51.187	0.039	0.039	0.000	0.000	0.000	0.000
71	A	144	LEU	0	0.031	0.021	53.475	0.000	0.000	0.000	0.000	0.000	0.000
72	A	145	LYS	1	0.967	0.986	54.845	0.022	0.022	0.000	0.000	0.000	0.000
73	A	146	ASN	0	-0.012	-0.006	56.724	0.002	0.002	0.000	0.000	0.000	0.000
74	A	147	ALA	0	-0.010	-0.002	57.996	0.000	0.000	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.739	-0.843	59.220	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	149	SER	0	-0.088	-0.050	60.769	0.001	0.001	0.000	0.000	0.000	0.000
77	A	150	LYS	1	0.834	0.905	61.084	0.025	0.025	0.000	0.000	0.000	0.000
78	A	151	ILE	0	-0.002	0.011	62.652	0.000	0.000	0.000	0.000	0.000	0.000
79	A	152	LYS	1	1.013	1.007	65.589	0.005	0.005	0.000	0.000	0.000	0.000
80	A	153	ASP	-1	-0.853	-0.911	67.104	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	154	LEU	0	-0.020	-0.014	67.488	0.000	0.000	0.000	0.000	0.000	0.000
82	A	155	GLU	-1	-0.847	-0.939	69.163	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	156	ASN	0	-0.056	-0.023	70.692	0.002	0.002	0.000	0.000	0.000	0.000
84	A	157	LYS	1	0.822	0.902	70.625	0.018	0.018	0.000	0.000	0.000	0.000
85	A	158	ILE	0	-0.008	0.002	72.851	0.000	0.000	0.000	0.000	0.000	0.000
86	A	159	ASN	0	0.064	0.029	74.624	0.001	0.001	0.000	0.000	0.000	0.000
87	A	160	GLN	0	-0.023	0.003	75.678	0.000	0.000	0.000	0.000	0.000	0.000
88	A	161	ILE	0	-0.043	-0.019	78.948	0.000	0.000	0.000	0.000	0.000	0.000
89	A	162	GLN	0	-0.026	-0.033	79.136	0.001	0.001	0.000	0.000	0.000	0.000
90	A	163	THR	0	-0.028	-0.007	81.399	0.001	0.001	0.000	0.000	0.000	0.000
91	A	164	ARG	1	0.877	0.920	83.705	0.012	0.012	0.000	0.000	0.000	0.000
92	A	165	LEU	0	-0.055	-0.039	83.089	0.000	0.000	0.000	0.000	0.000	0.000
93	A	166	SER	0	-0.103	-0.052	86.269	0.000	0.000	0.000	0.000	0.000	0.000
94	A	167	GLU	-1	-0.924	-0.971	87.265	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	168	LEU	0	-0.108	-0.029	88.729	0.000	0.000	0.000	0.000	0.000	0.000
96	A	169	ASP	-1	-0.809	-0.921	91.312	-0.007	-0.007	0.000	0.000	0.000	0.000
97	A	170	PRO	0	0.041	0.022	93.697	0.000	0.000	0.000	0.000	0.000	0.000
98	A	171	GLU	-1	-0.876	-0.907	94.574	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	172	SER	0	-0.069	-0.059	92.882	0.000	0.000	0.000	0.000	0.000	0.000
100	A	173	PRO	0	-0.012	-0.015	92.707	0.000	0.000	0.000	0.000	0.000	0.000
101	A	174	GLU	-1	-0.805	-0.877	88.388	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	175	LYS	1	0.921	0.972	87.948	0.008	0.008	0.000	0.000	0.000	0.000
103	A	176	LYS	1	0.967	0.975	87.324	0.013	0.013	0.000	0.000	0.000	0.000
104	A	177	LYS	1	0.804	0.877	82.841	0.016	0.016	0.000	0.000	0.000	0.000
105	A	178	LEU	0	0.061	0.031	83.441	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	179	SER	0	0.086	0.027	82.222	0.000	0.000	0.000	0.000	0.000	0.000
107	A	180	ARG	1	0.827	0.908	81.426	0.016	0.016	0.000	0.000	0.000	0.000
108	A	181	GLU	-1	-0.851	-0.910	78.636	-0.017	-0.017	0.000	0.000	0.000	0.000
109	A	182	GLU	-1	-0.785	-0.869	77.466	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	183	ILE	0	0.023	0.023	76.959	0.000	0.000	0.000	0.000	0.000	0.000
111	A	184	GLN	0	0.009	0.009	74.513	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	185	LEU	0	-0.014	-0.010	73.026	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	186	THR	0	0.029	0.006	71.981	0.000	0.000	0.000	0.000	0.000	0.000
114	A	187	ILE	0	-0.001	0.000	70.766	0.000	0.000	0.000	0.000	0.000	0.000
115	A	188	LYS	1	0.839	0.916	68.640	0.021	0.021	0.000	0.000	0.000	0.000
116	A	189	LYS	1	0.897	0.953	67.327	0.008	0.008	0.000	0.000	0.000	0.000
117	A	190	ASP	-1	-0.823	-0.904	66.869	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	191	ALA	0	-0.065	-0.035	65.279	0.000	0.000	0.000	0.000	0.000	0.000
119	A	192	ALA	0	-0.021	-0.019	63.150	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	193	VAL	0	0.046	0.024	62.155	0.000	0.000	0.000	0.000	0.000	0.000
121	A	194	LYS	1	0.973	0.996	60.851	0.022	0.022	0.000	0.000	0.000	0.000
122	A	195	ASP	-1	-0.876	-0.928	58.219	-0.026	-0.026	0.000	0.000	0.000	0.000
123	A	196	ARG	1	0.798	0.865	57.499	0.005	0.005	0.000	0.000	0.000	0.000
124	A	197	THR	0	0.001	-0.009	56.825	0.001	0.001	0.000	0.000	0.000	0.000
125	A	198	LEU	0	-0.027	-0.018	55.216	0.000	0.000	0.000	0.000	0.000	0.000
126	A	199	ILE	0	-0.061	-0.029	52.567	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	200	GLU	-1	-0.836	-0.899	51.936	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	201	GLN	0	0.043	0.013	51.562	0.002	0.002	0.000	0.000	0.000	0.000
129	A	202	LYS	1	0.910	0.964	48.837	0.032	0.032	0.000	0.000	0.000	0.000
130	A	203	THR	0	-0.002	-0.014	47.387	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.032	0.012	46.915	0.001	0.001	0.000	0.000	0.000	0.000
132	A	205	SER	0	-0.014	0.000	45.760	0.000	0.000	0.000	0.000	0.000	0.000
133	A	206	ILE	0	-0.035	-0.021	42.103	0.000	0.000	0.000	0.000	0.000	0.000
134	A	207	HIS	0	0.042	0.020	42.048	0.004	0.004	0.000	0.000	0.000	0.000
135	A	208	SER	0	-0.005	0.015	42.168	0.005	0.005	0.000	0.000	0.000	0.000
136	A	209	LYS	1	0.934	0.959	39.487	0.032	0.032	0.000	0.000	0.000	0.000
137	A	210	LEU	0	0.003	0.008	37.675	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	211	THR	0	0.016	-0.002	37.225	0.005	0.005	0.000	0.000	0.000	0.000
139	A	212	ASP	-1	-0.801	-0.869	35.942	0.000	0.000	0.000	0.000	0.000	0.000
140	A	213	LYS	1	0.789	0.896	32.958	0.029	0.029	0.000	0.000	0.000	0.000
141	A	214	SER	0	-0.048	-0.031	32.495	0.007	0.007	0.000	0.000	0.000	0.000
142	A	215	MET	0	0.057	0.024	33.166	0.009	0.009	0.000	0.000	0.000	0.000
143	A	216	GLN	0	-0.038	-0.035	30.384	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	217	LEU	0	-0.002	-0.001	27.514	0.006	0.006	0.000	0.000	0.000	0.000
145	A	218	GLU	-1	-0.943	-0.966	28.371	0.114	0.114	0.000	0.000	0.000	0.000
146	A	219	LYS	1	0.851	0.903	27.099	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	220	GLU	-1	-0.821	-0.889	24.491	0.044	0.044	0.000	0.000	0.000	0.000
148	A	221	ILE	0	-0.062	-0.030	24.176	0.024	0.024	0.000	0.000	0.000	0.000
149	A	222	ASP	-1	-0.886	-0.941	25.039	0.208	0.208	0.000	0.000	0.000	0.000
150	A	223	SER	0	-0.123	-0.063	24.710	0.007	0.007	0.000	0.000	0.000	0.000
151	A	224	PHE	0	-0.093	-0.043	17.436	0.040	0.040	0.000	0.000	0.000	0.000

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