FMO DATABASE

FMODB ID: YY572

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	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	151
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1086255.89972
FMO2-HF: Nuclear repulsion	1026526.176219
FMO2-HF: Total energy	-59729.7235
FMO2-MP2: Total energy	-59907.353767

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.
-42.006	-35.978	7.997	-5.764	-8.261	0.037

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 : 0.077 / q_NPA : 0.031

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	0.064	0.035	2.507	-8.360	-5.394	2.066	-2.025	-3.008	0.021
4	A	77	SER	0	-0.019	-0.003	2.049	-18.313	-16.238	5.902	-3.360	-4.616	0.015
5	A	78	GLN	0	0.069	0.019	3.089	-4.116	-3.129	0.029	-0.379	-0.637	0.001
6	A	79	LEU	0	0.002	0.007	5.709	-0.920	-0.920	0.000	0.000	0.000	0.000
7	A	80	THR	0	-0.028	-0.030	6.172	-1.040	-1.040	0.000	0.000	0.000	0.000
8	A	81	LEU	0	0.025	0.022	7.118	-0.579	-0.579	0.000	0.000	0.000	0.000
9	A	82	LEU	0	-0.015	0.006	9.911	-0.314	-0.314	0.000	0.000	0.000	0.000
10	A	83	ILE	0	0.011	-0.003	11.276	-0.240	-0.240	0.000	0.000	0.000	0.000
11	A	84	GLY	0	0.023	0.017	12.516	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	85	ASN	0	-0.013	-0.020	14.046	-0.215	-0.215	0.000	0.000	0.000	0.000
13	A	86	LEU	0	-0.022	-0.012	15.432	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	87	ILE	0	0.002	-0.006	16.376	-0.096	-0.096	0.000	0.000	0.000	0.000
15	A	88	GLN	0	-0.063	-0.014	18.207	-0.115	-0.115	0.000	0.000	0.000	0.000
16	A	89	ILE	0	-0.007	-0.002	20.400	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	90	LEU	0	-0.030	-0.012	20.575	-0.031	-0.031	0.000	0.000	0.000	0.000
18	A	91	GLY	0	0.023	0.023	22.493	-0.029	-0.029	0.000	0.000	0.000	0.000
19	A	92	GLU	-1	-0.841	-0.925	20.673	0.498	0.498	0.000	0.000	0.000	0.000
20	A	93	LYS	1	0.893	0.920	21.695	-0.338	-0.338	0.000	0.000	0.000	0.000
21	A	94	SER	0	-0.003	0.007	24.199	0.021	0.021	0.000	0.000	0.000	0.000
22	A	95	LEU	0	0.039	0.020	18.592	0.039	0.039	0.000	0.000	0.000	0.000
23	A	96	THR	0	0.020	0.029	19.373	0.108	0.108	0.000	0.000	0.000	0.000
24	A	97	ALA	0	0.010	0.009	19.883	0.058	0.058	0.000	0.000	0.000	0.000
25	A	98	LEU	0	0.015	0.007	15.351	0.056	0.056	0.000	0.000	0.000	0.000
26	A	99	THR	0	0.040	-0.001	15.393	0.186	0.186	0.000	0.000	0.000	0.000
27	A	100	ASN	0	-0.005	-0.001	15.276	0.142	0.142	0.000	0.000	0.000	0.000
28	A	101	LYS	1	0.950	0.971	16.270	-0.783	-0.783	0.000	0.000	0.000	0.000
29	A	102	ILE	0	-0.005	-0.005	10.241	0.152	0.152	0.000	0.000	0.000	0.000
30	A	103	THR	0	0.002	0.005	11.411	0.327	0.327	0.000	0.000	0.000	0.000
31	A	104	ALA	0	0.008	0.010	12.926	0.026	0.026	0.000	0.000	0.000	0.000
32	A	105	TRP	0	0.010	0.001	5.725	0.233	0.233	0.000	0.000	0.000	0.000
33	A	106	LYS	1	0.880	0.932	6.253	-4.850	-4.850	0.000	0.000	0.000	0.000
34	A	107	SER	0	0.002	0.010	9.579	-0.172	-0.172	0.000	0.000	0.000	0.000
35	A	108	GLN	0	0.036	0.017	12.407	-0.333	-0.333	0.000	0.000	0.000	0.000
36	A	109	GLN	0	-0.018	-0.015	7.788	-0.519	-0.519	0.000	0.000	0.000	0.000
37	A	110	GLN	0	-0.023	-0.009	6.229	-0.590	-0.590	0.000	0.000	0.000	0.000
38	A	111	ALA	0	0.028	0.025	9.847	-0.273	-0.273	0.000	0.000	0.000	0.000
39	A	112	ARG	1	0.922	0.943	11.765	-1.021	-1.021	0.000	0.000	0.000	0.000
40	A	113	GLN	0	-0.018	0.001	5.233	-0.128	-0.128	0.000	0.000	0.000	0.000
41	A	114	GLN	0	-0.013	-0.013	10.836	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	115	LYS	1	0.875	0.928	13.607	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	116	ASN	0	-0.042	-0.039	12.970	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	117	LEU	0	-0.014	-0.003	11.257	-0.053	-0.053	0.000	0.000	0.000	0.000
45	A	118	GLU	-1	-0.801	-0.859	15.207	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	119	PHE	0	0.031	-0.005	18.320	0.000	0.000	0.000	0.000	0.000	0.000
47	A	120	SER	0	-0.002	0.004	17.462	0.002	0.002	0.000	0.000	0.000	0.000
48	A	121	ASP	-1	-0.905	-0.945	19.014	-0.405	-0.405	0.000	0.000	0.000	0.000
49	A	122	LYS	1	0.887	0.953	21.058	0.096	0.096	0.000	0.000	0.000	0.000
50	A	123	ILE	0	0.017	0.007	22.731	0.013	0.013	0.000	0.000	0.000	0.000
51	A	124	ASN	0	-0.003	0.002	20.872	0.028	0.028	0.000	0.000	0.000	0.000
52	A	125	THR	0	-0.057	-0.027	24.898	0.002	0.002	0.000	0.000	0.000	0.000
53	A	126	LEU	0	-0.011	-0.004	27.238	0.009	0.009	0.000	0.000	0.000	0.000
54	A	127	LEU	0	0.026	0.036	27.157	0.011	0.011	0.000	0.000	0.000	0.000
55	A	128	SER	0	0.054	0.021	29.013	0.003	0.003	0.000	0.000	0.000	0.000
56	A	129	GLU	-1	-0.954	-0.999	30.756	-0.095	-0.095	0.000	0.000	0.000	0.000
57	A	130	THR	0	-0.017	-0.035	32.414	0.013	0.013	0.000	0.000	0.000	0.000
58	A	131	GLU	-1	-0.849	-0.898	32.130	-0.126	-0.126	0.000	0.000	0.000	0.000
59	A	132	GLY	0	-0.058	-0.025	35.120	0.003	0.003	0.000	0.000	0.000	0.000
60	A	133	LEU	0	0.011	-0.008	36.669	0.006	0.006	0.000	0.000	0.000	0.000
61	A	134	THR	0	-0.017	-0.010	37.591	0.010	0.010	0.000	0.000	0.000	0.000
62	A	135	ARG	1	0.899	0.945	34.575	0.122	0.122	0.000	0.000	0.000	0.000
63	A	136	ASP	-1	-0.886	-0.938	41.217	-0.078	-0.078	0.000	0.000	0.000	0.000
64	A	137	TYR	0	-0.031	-0.012	42.758	0.005	0.005	0.000	0.000	0.000	0.000
65	A	138	GLU	-1	-0.871	-0.935	42.586	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	139	LYS	1	0.825	0.902	44.470	0.083	0.083	0.000	0.000	0.000	0.000
67	A	140	GLN	0	-0.061	-0.047	47.029	0.004	0.004	0.000	0.000	0.000	0.000
68	A	141	ILE	0	0.077	0.050	48.224	0.003	0.003	0.000	0.000	0.000	0.000
69	A	142	ASN	0	0.005	0.003	50.019	0.005	0.005	0.000	0.000	0.000	0.000
70	A	143	LYS	1	0.896	0.942	50.644	0.059	0.059	0.000	0.000	0.000	0.000
71	A	144	LEU	0	0.022	0.016	53.082	0.001	0.001	0.000	0.000	0.000	0.000
72	A	145	LYS	1	0.997	1.003	54.413	0.043	0.043	0.000	0.000	0.000	0.000
73	A	146	ASN	0	-0.033	-0.022	56.288	0.003	0.003	0.000	0.000	0.000	0.000
74	A	147	ALA	0	-0.021	0.000	57.627	0.001	0.001	0.000	0.000	0.000	0.000
75	A	148	ASP	-1	-0.730	-0.837	59.016	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	149	SER	0	-0.083	-0.046	60.433	0.002	0.002	0.000	0.000	0.000	0.000
77	A	150	LYS	1	0.871	0.934	61.294	0.038	0.038	0.000	0.000	0.000	0.000
78	A	151	ILE	0	0.000	0.005	62.440	0.000	0.000	0.000	0.000	0.000	0.000
79	A	152	LYS	1	1.018	1.014	65.198	0.020	0.020	0.000	0.000	0.000	0.000
80	A	153	ASP	-1	-0.879	-0.917	66.846	-0.028	-0.028	0.000	0.000	0.000	0.000
81	A	154	LEU	0	-0.046	-0.038	67.045	0.000	0.000	0.000	0.000	0.000	0.000
82	A	155	GLU	-1	-0.881	-0.948	68.924	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	156	ASN	0	-0.024	-0.004	70.672	0.002	0.002	0.000	0.000	0.000	0.000
84	A	157	LYS	1	0.821	0.897	70.002	0.029	0.029	0.000	0.000	0.000	0.000
85	A	158	ILE	0	0.022	0.012	72.809	0.000	0.000	0.000	0.000	0.000	0.000
86	A	159	ASN	0	0.074	0.039	74.811	0.001	0.001	0.000	0.000	0.000	0.000
87	A	160	GLN	0	-0.033	-0.007	75.417	0.000	0.000	0.000	0.000	0.000	0.000
88	A	161	ILE	0	-0.034	-0.014	78.708	0.000	0.000	0.000	0.000	0.000	0.000
89	A	162	GLN	0	-0.032	-0.024	78.656	0.001	0.001	0.000	0.000	0.000	0.000
90	A	163	THR	0	-0.013	-0.013	81.149	0.001	0.001	0.000	0.000	0.000	0.000
91	A	164	ARG	1	0.874	0.924	83.172	0.019	0.019	0.000	0.000	0.000	0.000
92	A	165	LEU	0	-0.061	-0.039	82.693	0.000	0.000	0.000	0.000	0.000	0.000
93	A	166	SER	0	-0.085	-0.040	86.004	0.001	0.001	0.000	0.000	0.000	0.000
94	A	167	GLU	-1	-0.964	-0.976	87.529	-0.013	-0.013	0.000	0.000	0.000	0.000
95	A	168	LEU	0	-0.103	-0.031	88.232	0.000	0.000	0.000	0.000	0.000	0.000
96	A	169	ASP	-1	-0.876	-0.948	90.983	-0.013	-0.013	0.000	0.000	0.000	0.000
97	A	170	PRO	0	0.032	0.020	93.835	0.000	0.000	0.000	0.000	0.000	0.000
98	A	171	GLU	-1	-0.855	-0.915	93.938	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	172	SER	0	0.035	0.027	91.850	0.000	0.000	0.000	0.000	0.000	0.000
100	A	173	PRO	0	-0.001	-0.037	93.073	0.000	0.000	0.000	0.000	0.000	0.000
101	A	174	GLU	-1	-0.861	-0.916	88.434	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	175	LYS	1	0.849	0.932	87.798	0.013	0.013	0.000	0.000	0.000	0.000
103	A	176	LYS	1	0.984	0.981	87.041	0.018	0.018	0.000	0.000	0.000	0.000
104	A	177	LYS	1	0.811	0.880	82.810	0.023	0.023	0.000	0.000	0.000	0.000
105	A	178	LEU	0	0.087	0.045	82.923	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	179	SER	0	0.083	0.042	82.010	0.000	0.000	0.000	0.000	0.000	0.000
107	A	180	ARG	1	0.901	0.948	81.530	0.022	0.022	0.000	0.000	0.000	0.000
108	A	181	GLU	-1	-0.872	-0.928	78.696	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	182	GLU	-1	-0.813	-0.899	77.327	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	183	ILE	0	0.004	0.016	77.005	0.000	0.000	0.000	0.000	0.000	0.000
111	A	184	GLN	0	-0.004	0.002	74.372	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	185	LEU	0	-0.014	-0.015	72.912	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	186	THR	0	0.045	0.017	71.997	0.000	0.000	0.000	0.000	0.000	0.000
114	A	187	ILE	0	-0.010	-0.002	70.896	0.000	0.000	0.000	0.000	0.000	0.000
115	A	188	LYS	1	0.834	0.918	68.710	0.029	0.029	0.000	0.000	0.000	0.000
116	A	189	LYS	1	0.929	0.976	67.295	0.018	0.018	0.000	0.000	0.000	0.000
117	A	190	ASP	-1	-0.837	-0.923	66.932	-0.020	-0.020	0.000	0.000	0.000	0.000
118	A	191	ALA	0	-0.058	-0.027	65.169	0.000	0.000	0.000	0.000	0.000	0.000
119	A	192	ALA	0	-0.020	-0.024	62.992	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	193	VAL	0	0.059	0.037	62.198	0.000	0.000	0.000	0.000	0.000	0.000
121	A	194	LYS	1	0.968	0.989	60.812	0.030	0.030	0.000	0.000	0.000	0.000
122	A	195	ASP	-1	-0.914	-0.957	58.213	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	196	ARG	1	0.805	0.870	57.435	0.020	0.020	0.000	0.000	0.000	0.000
124	A	197	THR	0	-0.011	-0.010	56.762	0.000	0.000	0.000	0.000	0.000	0.000
125	A	198	LEU	0	-0.014	-0.008	55.005	0.000	0.000	0.000	0.000	0.000	0.000
126	A	199	ILE	0	-0.041	-0.017	52.353	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	200	GLU	-1	-0.837	-0.912	51.809	-0.020	-0.020	0.000	0.000	0.000	0.000
128	A	201	GLN	0	0.021	0.006	51.685	0.001	0.001	0.000	0.000	0.000	0.000
129	A	202	LYS	1	0.928	0.966	48.517	0.048	0.048	0.000	0.000	0.000	0.000
130	A	203	THR	0	-0.016	-0.010	47.253	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	204	LEU	0	0.047	0.022	46.741	0.000	0.000	0.000	0.000	0.000	0.000
132	A	205	SER	0	-0.019	-0.005	45.819	0.000	0.000	0.000	0.000	0.000	0.000
133	A	206	ILE	0	-0.040	-0.034	41.979	0.000	0.000	0.000	0.000	0.000	0.000
134	A	207	HIS	0	0.032	0.016	41.894	0.002	0.002	0.000	0.000	0.000	0.000
135	A	208	SER	0	0.013	0.016	42.174	0.004	0.004	0.000	0.000	0.000	0.000
136	A	209	LYS	1	0.939	0.970	39.172	0.056	0.056	0.000	0.000	0.000	0.000
137	A	210	LEU	0	-0.004	0.001	37.465	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	211	THR	0	0.029	0.011	37.130	0.003	0.003	0.000	0.000	0.000	0.000
139	A	212	ASP	-1	-0.826	-0.903	35.933	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	213	LYS	1	0.819	0.926	32.826	0.061	0.061	0.000	0.000	0.000	0.000
141	A	214	SER	0	-0.062	-0.037	32.560	0.003	0.003	0.000	0.000	0.000	0.000
142	A	215	MET	0	0.038	0.015	33.297	0.009	0.009	0.000	0.000	0.000	0.000
143	A	216	GLN	0	-0.018	-0.022	30.420	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	217	LEU	0	-0.016	-0.005	27.351	0.002	0.002	0.000	0.000	0.000	0.000
145	A	218	GLU	-1	-0.924	-0.959	28.249	0.070	0.070	0.000	0.000	0.000	0.000
146	A	219	LYS	1	0.862	0.923	27.292	0.011	0.011	0.000	0.000	0.000	0.000
147	A	220	GLU	-1	-0.835	-0.915	24.447	0.003	0.003	0.000	0.000	0.000	0.000
148	A	221	ILE	0	-0.070	-0.035	24.394	0.017	0.017	0.000	0.000	0.000	0.000
149	A	222	ASP	-1	-0.884	-0.935	25.179	0.148	0.148	0.000	0.000	0.000	0.000
150	A	223	SER	0	-0.140	-0.059	24.797	0.016	0.016	0.000	0.000	0.000	0.000
151	A	224	PHE	0	-0.082	-0.039	17.058	0.035	0.035	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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