FMO DATABASE

FMODB ID: Z68KN

Calculation Name: 5LSK-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSK

Chain ID: D

ChEMBL ID:

UniProt ID: Q03188

Base Structure: X-ray

Registration Date: 2023-09-19

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	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	181
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1106746.155858
FMO2-HF: Nuclear repulsion	1033427.008182
FMO2-HF: Total energy	-73319.147675
FMO2-MP2: Total energy	-73529.426189

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(D:116:GLY)

Summations of interaction energy for fragment #1(D:116:GLY)

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.
0.005	1.665	0.036	-0.614	-1.082	0

Interaction energy analysis for fragmet #1(D:116:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.009

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	D	118	THR	0	0.034	0.007	3.268	-1.071	0.116	0.034	-0.483	-0.739
4	D	119	GLU	-1	-0.831	-0.892	3.854	-0.587	-0.162	0.003	-0.124	-0.304
5	D	120	LEU	0	-0.013	0.004	5.535	0.615	0.615	0.000	0.000	0.000
6	D	121	SER	0	-0.030	-0.006	8.064	0.291	0.291	0.000	0.000	0.000
7	D	122	ARG	1	0.836	0.897	7.777	0.680	0.680	0.000	0.000	0.000
8	D	123	SER	0	-0.039	-0.029	8.706	0.023	0.023	0.000	0.000	0.000
9	D	124	ILE	0	-0.025	-0.015	11.206	0.062	0.062	0.000	0.000	0.000
10	D	125	SER	0	-0.001	-0.012	14.833	0.019	0.019	0.000	0.000	0.000
11	D	126	VAL	0	0.027	0.006	17.557	0.014	0.014	0.000	0.000	0.000
12	D	127	ASP	-1	-0.926	-0.948	18.986	-0.095	-0.095	0.000	0.000	0.000
13	D	128	LEU	0	-0.023	-0.003	20.696	0.013	0.013	0.000	0.000	0.000
14	D	129	ALA	0	0.020	-0.003	23.644	0.006	0.006	0.000	0.000	0.000
15	D	130	GLU	-1	-0.759	-0.854	19.388	-0.119	-0.119	0.000	0.000	0.000
16	D	131	SER	0	-0.043	-0.037	20.766	-0.007	-0.007	0.000	0.000	0.000
17	D	132	LYS	1	0.884	0.934	22.053	0.090	0.090	0.000	0.000	0.000
18	D	133	ARG	1	0.837	0.906	14.387	0.156	0.156	0.000	0.000	0.000
19	D	134	LEU	0	0.000	0.009	17.145	-0.037	-0.037	0.000	0.000	0.000
20	D	135	GLY	0	0.058	0.019	17.753	-0.011	-0.011	0.000	0.000	0.000
21	D	136	CYS	0	-0.036	-0.026	17.037	-0.011	-0.011	0.000	0.000	0.000
22	D	137	LEU	0	-0.011	0.012	11.089	-0.058	-0.058	0.000	0.000	0.000
23	D	138	LEU	0	-0.001	0.008	13.825	-0.036	-0.036	0.000	0.000	0.000
24	D	139	LEU	0	0.046	0.016	15.847	-0.008	-0.008	0.000	0.000	0.000
25	D	140	SER	0	-0.026	-0.020	11.663	-0.035	-0.035	0.000	0.000	0.000
26	D	141	SER	0	-0.011	-0.014	11.112	-0.096	-0.096	0.000	0.000	0.000
27	D	142	PHE	0	-0.025	0.002	12.171	0.027	0.027	0.000	0.000	0.000
28	D	143	GLN	0	0.045	0.021	13.484	0.033	0.033	0.000	0.000	0.000
29	D	144	PHE	0	-0.020	-0.007	4.495	-0.111	-0.063	-0.001	-0.007	-0.039
30	D	145	SER	0	-0.065	-0.049	10.206	0.048	0.048	0.000	0.000	0.000
31	D	146	ILE	0	0.027	0.012	12.034	0.036	0.036	0.000	0.000	0.000
32	D	147	GLN	0	0.002	-0.015	11.184	0.059	0.059	0.000	0.000	0.000
33	D	148	LYS	1	0.850	0.939	7.403	0.146	0.146	0.000	0.000	0.000
34	D	149	LEU	0	-0.016	0.006	10.594	0.069	0.069	0.000	0.000	0.000
35	D	150	GLU	-1	-0.770	-0.854	14.267	-0.203	-0.203	0.000	0.000	0.000
36	D	151	PRO	0	-0.047	-0.028	11.681	0.025	0.025	0.000	0.000	0.000
37	D	152	PHE	0	0.004	-0.001	12.479	0.023	0.023	0.000	0.000	0.000
38	D	153	LEU	0	0.002	0.008	17.299	0.021	0.021	0.000	0.000	0.000
39	D	154	ARG	1	0.883	0.941	20.433	0.014	0.014	0.000	0.000	0.000
40	D	155	ASP	-1	-0.876	-0.914	23.313	-0.031	-0.031	0.000	0.000	0.000
41	D	156	THR	0	0.035	0.022	25.176	-0.003	-0.003	0.000	0.000	0.000
42	D	157	LYS	1	0.855	0.877	26.097	0.051	0.051	0.000	0.000	0.000
43	D	158	GLY	0	-0.014	0.012	29.694	0.000	0.000	0.000	0.000	0.000
44	D	159	PHE	0	0.088	0.042	27.057	0.002	0.002	0.000	0.000	0.000
45	D	160	SER	0	0.017	0.007	26.174	-0.003	-0.003	0.000	0.000	0.000
46	D	161	LEU	0	0.011	0.018	19.713	0.001	0.001	0.000	0.000	0.000
47	D	162	GLU	-1	-0.930	-0.971	23.279	-0.103	-0.103	0.000	0.000	0.000
48	D	163	SER	0	0.025	0.003	25.625	-0.002	-0.002	0.000	0.000	0.000
49	D	164	PHE	0	-0.004	-0.006	18.499	0.004	0.004	0.000	0.000	0.000
50	D	165	ARG	1	0.849	0.882	18.201	0.192	0.192	0.000	0.000	0.000
51	D	166	ALA	0	0.018	0.036	23.024	-0.005	-0.005	0.000	0.000	0.000
52	D	167	LYS	1	0.939	0.971	24.819	0.065	0.065	0.000	0.000	0.000
53	D	168	ALA	0	0.040	0.021	19.760	0.001	0.001	0.000	0.000	0.000
54	D	169	SER	0	0.022	0.000	21.605	-0.014	-0.014	0.000	0.000	0.000
55	D	170	SER	0	-0.081	-0.029	23.377	0.004	0.004	0.000	0.000	0.000
56	D	171	LEU	0	0.063	0.017	21.892	0.001	0.001	0.000	0.000	0.000
57	D	172	SER	0	-0.083	-0.043	20.337	-0.005	-0.005	0.000	0.000	0.000
58	D	173	GLU	-1	-0.862	-0.945	22.031	-0.143	-0.143	0.000	0.000	0.000
59	D	174	GLU	-1	-0.979	-0.979	24.988	-0.060	-0.060	0.000	0.000	0.000
60	D	175	LEU	0	-0.026	-0.016	19.902	0.006	0.006	0.000	0.000	0.000
61	D	176	LYS	1	0.843	0.905	22.301	0.139	0.139	0.000	0.000	0.000
62	D	177	HIS	0	0.018	0.011	23.923	0.002	0.002	0.000	0.000	0.000
63	D	178	PHE	0	-0.042	-0.018	24.985	0.008	0.008	0.000	0.000	0.000
64	D	179	ALA	0	-0.006	-0.008	22.737	0.008	0.008	0.000	0.000	0.000
65	D	180	ASP	-1	-0.815	-0.892	24.722	-0.113	-0.113	0.000	0.000	0.000
66	D	181	GLY	0	0.009	0.010	27.004	0.007	0.007	0.000	0.000	0.000
67	D	182	LEU	0	0.010	-0.002	27.417	0.006	0.006	0.000	0.000	0.000
68	D	183	GLU	-1	-0.819	-0.869	25.811	-0.084	-0.084	0.000	0.000	0.000
69	D	184	THR	0	-0.104	-0.060	27.669	0.006	0.006	0.000	0.000	0.000
70	D	185	ASP	-1	-0.870	-0.931	31.400	-0.024	-0.024	0.000	0.000	0.000
71	D	186	GLY	0	0.010	0.003	31.053	0.004	0.004	0.000	0.000	0.000
72	D	187	THR	0	0.013	-0.009	27.865	0.004	0.004	0.000	0.000	0.000
73	D	188	LEU	0	-0.038	0.002	22.606	0.005	0.005	0.000	0.000	0.000
74	D	189	GLN	0	0.010	-0.013	25.303	0.008	0.008	0.000	0.000	0.000
75	D	190	LYS	1	0.859	0.929	27.201	0.021	0.021	0.000	0.000	0.000
76	D	191	CYS	0	-0.074	-0.032	22.133	0.008	0.008	0.000	0.000	0.000
77	D	192	PHE	0	-0.044	-0.021	21.017	0.002	0.002	0.000	0.000	0.000
78	D	193	GLU	-1	-0.965	-0.955	25.678	0.011	0.011	0.000	0.000	0.000
79	D	203	SER	0	0.020	-0.003	36.016	-0.001	-0.001	0.000	0.000	0.000
80	D	204	LEU	0	-0.013	-0.005	35.442	0.000	0.000	0.000	0.000	0.000
81	D	205	GLU	-1	-0.806	-0.900	32.646	0.041	0.041	0.000	0.000	0.000
82	D	206	ALA	0	-0.002	0.006	35.378	0.002	0.002	0.000	0.000	0.000
83	D	207	SER	0	0.050	0.019	37.885	0.002	0.002	0.000	0.000	0.000
84	D	208	VAL	0	-0.035	-0.023	36.475	0.001	0.001	0.000	0.000	0.000
85	D	209	ALA	0	-0.035	-0.021	36.270	0.003	0.003	0.000	0.000	0.000
86	D	210	GLU	-1	-0.895	-0.954	38.150	0.029	0.029	0.000	0.000	0.000
87	D	211	MET	0	-0.021	-0.010	41.766	0.000	0.000	0.000	0.000	0.000
88	D	212	LYS	1	0.892	0.944	34.795	-0.061	-0.061	0.000	0.000	0.000
89	D	213	GLU	-1	-0.822	-0.913	39.821	0.044	0.044	0.000	0.000	0.000
90	D	214	TYR	0	-0.025	-0.023	42.354	-0.002	-0.002	0.000	0.000	0.000
91	D	215	ILE	0	-0.002	0.005	42.940	-0.001	-0.001	0.000	0.000	0.000
92	D	216	THR	0	-0.005	0.006	40.889	-0.001	-0.001	0.000	0.000	0.000
93	D	217	LYS	1	0.919	0.983	44.292	-0.032	-0.032	0.000	0.000	0.000
94	D	218	PHE	0	0.006	-0.010	47.043	-0.001	-0.001	0.000	0.000	0.000
95	D	219	SER	0	-0.057	-0.031	46.657	-0.001	-0.001	0.000	0.000	0.000
96	D	220	LEU	0	0.031	0.018	45.671	0.000	0.000	0.000	0.000	0.000
97	D	221	GLU	-1	-0.878	-0.917	49.381	0.026	0.026	0.000	0.000	0.000
98	D	222	ARG	1	0.906	0.948	48.671	-0.038	-0.038	0.000	0.000	0.000
99	D	223	GLN	0	0.037	0.022	49.355	0.000	0.000	0.000	0.000	0.000
100	D	224	THR	0	-0.035	-0.028	52.889	-0.001	-0.001	0.000	0.000	0.000
101	D	225	TRP	0	-0.069	-0.048	55.145	-0.002	-0.002	0.000	0.000	0.000
102	D	226	ASP	-1	-0.914	-0.959	54.951	0.030	0.030	0.000	0.000	0.000
103	D	227	GLN	0	-0.021	-0.014	55.098	0.000	0.000	0.000	0.000	0.000
104	D	228	LEU	0	-0.005	0.001	58.133	-0.001	-0.001	0.000	0.000	0.000
105	D	229	LEU	0	-0.011	-0.005	60.826	-0.001	-0.001	0.000	0.000	0.000
106	D	230	LEU	0	0.004	-0.008	58.886	-0.001	-0.001	0.000	0.000	0.000
107	D	231	HIS	0	-0.050	-0.004	62.050	0.000	0.000	0.000	0.000	0.000
108	D	232	TYR	0	0.024	0.002	63.733	0.000	0.000	0.000	0.000	0.000
109	D	233	GLN	0	-0.021	-0.005	65.199	0.000	0.000	0.000	0.000	0.000
110	D	234	GLN	0	-0.018	-0.015	62.715	0.000	0.000	0.000	0.000	0.000
111	D	235	GLU	-1	-0.906	-0.954	67.453	0.019	0.019	0.000	0.000	0.000
112	D	236	ALA	0	0.005	-0.002	69.361	-0.001	-0.001	0.000	0.000	0.000
113	D	237	LYS	1	0.891	0.937	70.405	-0.020	-0.020	0.000	0.000	0.000
114	D	238	GLU	-1	-0.811	-0.887	70.396	0.018	0.018	0.000	0.000	0.000
115	D	239	ILE	0	0.013	0.009	72.463	-0.001	-0.001	0.000	0.000	0.000
116	D	240	LEU	0	-0.046	-0.021	75.129	-0.001	-0.001	0.000	0.000	0.000
117	D	241	SER	0	-0.002	0.009	75.363	0.000	0.000	0.000	0.000	0.000
118	D	242	ARG	1	0.848	0.910	73.908	-0.018	-0.018	0.000	0.000	0.000
119	D	243	GLY	0	-0.028	-0.008	77.648	0.000	0.000	0.000	0.000	0.000
120	D	244	SER	0	-0.023	-0.006	80.872	-0.001	-0.001	0.000	0.000	0.000
121	D	245	THR	0	-0.093	-0.047	77.659	0.000	0.000	0.000	0.000	0.000
122	D	258	THR	0	-0.004	-0.014	92.020	0.000	0.000	0.000	0.000	0.000
123	D	259	TYR	0	0.014	0.014	85.752	0.000	0.000	0.000	0.000	0.000
124	D	260	LEU	0	0.045	0.020	82.740	0.000	0.000	0.000	0.000	0.000
125	D	261	GLY	0	0.020	0.000	85.271	0.000	0.000	0.000	0.000	0.000
126	D	262	SER	0	-0.019	-0.002	86.209	0.000	0.000	0.000	0.000	0.000
127	D	263	SER	0	0.047	0.017	89.450	0.000	0.000	0.000	0.000	0.000
128	D	264	GLN	0	0.035	0.010	91.284	0.000	0.000	0.000	0.000	0.000
129	D	265	ASN	0	-0.043	-0.026	90.338	0.000	0.000	0.000	0.000	0.000
130	D	266	GLU	-1	-0.893	-0.938	92.844	0.008	0.008	0.000	0.000	0.000
131	D	267	VAL	0	0.005	-0.002	95.339	0.000	0.000	0.000	0.000	0.000
132	D	268	LEU	0	-0.058	-0.035	94.008	0.000	0.000	0.000	0.000	0.000
133	D	269	ASN	0	-0.046	-0.020	92.467	0.000	0.000	0.000	0.000	0.000
134	D	270	THR	0	-0.041	-0.005	96.734	0.000	0.000	0.000	0.000	0.000
135	D	271	LYS	1	0.958	0.987	100.055	-0.009	-0.009	0.000	0.000	0.000
136	D	272	PRO	0	0.022	0.018	101.978	0.000	0.000	0.000	0.000	0.000
137	D	273	ASP	-1	-0.794	-0.900	105.120	0.008	0.008	0.000	0.000	0.000
138	D	274	TYR	0	0.031	-0.010	105.202	0.000	0.000	0.000	0.000	0.000
139	D	275	GLN	0	0.012	0.011	107.151	0.000	0.000	0.000	0.000	0.000
140	D	276	LYS	1	0.837	0.902	107.708	-0.008	-0.008	0.000	0.000	0.000
141	D	277	ILE	0	-0.007	0.009	110.580	0.000	0.000	0.000	0.000	0.000
142	D	278	LEU	0	0.030	0.008	112.748	0.000	0.000	0.000	0.000	0.000
143	D	279	GLN	0	0.035	0.022	109.814	0.000	0.000	0.000	0.000	0.000
144	D	280	ASN	0	-0.035	-0.026	113.372	0.000	0.000	0.000	0.000	0.000
145	D	281	GLN	0	0.023	0.003	116.571	0.000	0.000	0.000	0.000	0.000
146	D	282	SER	0	0.011	0.010	118.188	0.000	0.000	0.000	0.000	0.000
147	D	283	LYS	1	0.945	0.982	115.463	-0.006	-0.006	0.000	0.000	0.000
148	D	284	VAL	0	-0.041	-0.013	120.545	0.000	0.000	0.000	0.000	0.000
149	D	285	PHE	0	-0.020	-0.012	122.680	0.000	0.000	0.000	0.000	0.000
150	D	286	ASP	-1	-0.847	-0.920	122.053	0.006	0.006	0.000	0.000	0.000
151	D	287	CYS	0	-0.066	-0.047	124.363	0.000	0.000	0.000	0.000	0.000
152	D	288	MET	0	-0.019	-0.006	126.265	0.000	0.000	0.000	0.000	0.000
153	D	289	GLU	-1	-0.939	-0.962	128.484	0.005	0.005	0.000	0.000	0.000
154	D	290	LEU	0	0.004	0.006	126.883	0.000	0.000	0.000	0.000	0.000
155	D	291	VAL	0	0.019	0.010	129.892	0.000	0.000	0.000	0.000	0.000
156	D	292	MET	0	-0.050	-0.014	132.353	0.000	0.000	0.000	0.000	0.000
157	D	293	ASP	-1	-0.874	-0.946	134.043	0.005	0.005	0.000	0.000	0.000
158	D	294	GLU	-1	-0.976	-0.980	133.269	0.005	0.005	0.000	0.000	0.000
159	D	295	LEU	0	-0.015	0.005	136.179	0.000	0.000	0.000	0.000	0.000
160	D	296	GLN	0	-0.014	-0.019	138.299	0.000	0.000	0.000	0.000	0.000
161	D	297	GLY	0	-0.002	-0.004	139.355	0.000	0.000	0.000	0.000	0.000
162	D	298	SER	0	-0.040	-0.033	139.429	0.000	0.000	0.000	0.000	0.000
163	D	299	VAL	0	-0.021	-0.014	142.088	0.000	0.000	0.000	0.000	0.000
164	D	300	LYS	1	0.950	0.980	143.682	-0.004	-0.004	0.000	0.000	0.000
165	D	301	GLN	0	-0.006	0.006	144.384	0.000	0.000	0.000	0.000	0.000
166	D	302	LEU	0	-0.009	-0.006	146.333	0.000	0.000	0.000	0.000	0.000
167	D	303	GLN	0	-0.054	-0.048	148.315	0.000	0.000	0.000	0.000	0.000
168	D	304	ALA	0	0.025	0.014	149.701	0.000	0.000	0.000	0.000	0.000
169	D	305	PHE	0	0.032	0.026	150.930	0.000	0.000	0.000	0.000	0.000
170	D	306	MET	0	-0.032	0.006	150.760	0.000	0.000	0.000	0.000	0.000
171	D	307	ASP	-1	-0.859	-0.918	153.873	0.004	0.004	0.000	0.000	0.000
172	D	308	GLU	-1	-0.958	-0.982	154.381	0.004	0.004	0.000	0.000	0.000
173	D	309	SER	0	-0.034	-0.039	156.084	0.000	0.000	0.000	0.000	0.000
174	D	310	THR	0	0.001	-0.002	158.416	0.000	0.000	0.000	0.000	0.000
175	D	311	GLN	0	-0.024	-0.001	159.977	0.000	0.000	0.000	0.000	0.000
176	D	312	CYS	0	-0.027	-0.022	160.941	0.000	0.000	0.000	0.000	0.000
177	D	313	PHE	0	0.020	-0.004	160.147	0.000	0.000	0.000	0.000	0.000
178	D	314	GLN	0	0.050	0.043	164.447	0.000	0.000	0.000	0.000	0.000
179	D	315	LYS	1	0.786	0.875	165.011	-0.003	-0.003	0.000	0.000	0.000
180	D	316	VAL	0	-0.016	0.005	167.856	0.000	0.000	0.000	0.000	0.000
181	D	317	SER	0	-0.074	-0.020	170.305	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:116:GLY)