FMO DATABASE

FMODB ID: J37Y9

Calculation Name: 1LQ1-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LQ1

Chain ID: C

ChEMBL ID:

UniProt ID: P06534

Base Structure: X-ray

Registration Date: 2023-06-19

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	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	116
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-951381.87636
FMO2-HF: Nuclear repulsion	906400.698804
FMO2-HF: Total energy	-44981.177556
FMO2-MP2: Total energy	-45113.762564

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(C:151:LYS)

Summations of interaction energy for fragment #1(C:151:LYS)

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.
-38.984	-35.128	0.146	-1.416	-2.586	0.004

Interaction energy analysis for fragmet #1(C:151:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.039 / q_NPA : 1.008

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

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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	C	153	LEU	0	0.089	0.036	2.785	-0.365	2.604	0.141	-1.182	-1.928	0.005
4	C	154	ASP	-1	-0.862	-0.916	4.429	-23.036	-22.881	0.000	-0.017	-0.138	0.000
5	C	155	ALA	0	0.027	0.037	7.093	2.438	2.438	0.000	0.000	0.000	0.000
6	C	156	SER	0	0.005	0.007	5.359	2.409	2.409	0.000	0.000	0.000	0.000
7	C	157	ILE	0	0.031	0.008	7.890	2.130	2.130	0.000	0.000	0.000	0.000
8	C	158	THR	0	-0.069	-0.048	10.278	2.407	2.407	0.000	0.000	0.000	0.000
9	C	159	SER	0	-0.037	-0.020	11.181	1.422	1.422	0.000	0.000	0.000	0.000
10	C	160	ILE	0	0.044	0.043	10.830	1.134	1.134	0.000	0.000	0.000	0.000
11	C	161	ILE	0	-0.024	-0.018	13.944	1.380	1.380	0.000	0.000	0.000	0.000
12	C	162	HIS	0	-0.025	-0.025	15.425	0.772	0.772	0.000	0.000	0.000	0.000
13	C	163	GLU	-1	-0.756	-0.879	14.315	-18.137	-18.137	0.000	0.000	0.000	0.000
14	C	164	ILE	0	-0.059	-0.031	17.723	0.828	0.828	0.000	0.000	0.000	0.000
15	C	165	GLY	0	0.040	0.026	20.012	0.772	0.772	0.000	0.000	0.000	0.000
16	C	166	VAL	0	-0.069	-0.031	19.437	0.614	0.614	0.000	0.000	0.000	0.000
17	C	167	PRO	0	-0.048	-0.022	20.565	-0.290	-0.290	0.000	0.000	0.000	0.000
18	C	168	ALA	0	0.075	-0.002	19.742	-0.118	-0.118	0.000	0.000	0.000	0.000
19	C	169	HIS	0	0.003	0.013	20.785	-0.347	-0.347	0.000	0.000	0.000	0.000
20	C	170	ILE	0	-0.018	0.011	22.894	0.431	0.431	0.000	0.000	0.000	0.000
21	C	171	LYS	1	0.980	0.968	22.042	11.059	11.059	0.000	0.000	0.000	0.000
22	C	172	GLY	0	0.042	0.017	20.879	-0.447	-0.447	0.000	0.000	0.000	0.000
23	C	173	TYR	0	0.013	0.031	16.160	-0.722	-0.722	0.000	0.000	0.000	0.000
24	C	174	LEU	0	-0.027	-0.015	16.575	-0.785	-0.785	0.000	0.000	0.000	0.000
25	C	175	TYR	0	-0.021	-0.007	16.013	-0.485	-0.485	0.000	0.000	0.000	0.000
26	C	176	LEU	0	0.044	0.027	16.681	-0.535	-0.535	0.000	0.000	0.000	0.000
27	C	177	ARG	1	0.906	0.959	10.717	18.096	18.096	0.000	0.000	0.000	0.000
28	C	178	GLU	-1	-0.810	-0.901	11.978	-20.939	-20.939	0.000	0.000	0.000	0.000
29	C	179	ALA	0	-0.022	-0.022	12.890	-0.903	-0.903	0.000	0.000	0.000	0.000
30	C	180	ILE	0	0.011	0.009	10.247	-0.617	-0.617	0.000	0.000	0.000	0.000
31	C	181	SER	0	0.015	0.010	8.006	-2.739	-2.739	0.000	0.000	0.000	0.000
32	C	182	MET	0	-0.017	-0.008	9.060	-2.345	-2.345	0.000	0.000	0.000	0.000
33	C	183	VAL	0	0.031	0.014	11.418	-0.599	-0.599	0.000	0.000	0.000	0.000
34	C	184	TYR	0	-0.037	-0.003	3.693	-4.973	-4.350	0.006	-0.207	-0.421	-0.001
35	C	185	ASN	0	-0.063	-0.050	5.586	-5.883	-5.883	0.000	0.000	0.000	0.000
36	C	186	ASP	-1	-0.829	-0.909	8.263	-21.132	-21.132	0.000	0.000	0.000	0.000
37	C	187	ILE	0	-0.025	-0.005	11.640	1.915	1.915	0.000	0.000	0.000	0.000
38	C	188	GLU	-1	-0.896	-0.941	13.396	-15.282	-15.282	0.000	0.000	0.000	0.000
39	C	189	LEU	0	-0.043	-0.035	13.872	1.500	1.500	0.000	0.000	0.000	0.000
40	C	190	LEU	0	-0.075	-0.037	16.066	1.015	1.015	0.000	0.000	0.000	0.000
41	C	191	GLY	0	0.004	0.013	18.645	0.869	0.869	0.000	0.000	0.000	0.000
42	C	192	SER	0	0.002	0.001	21.114	0.611	0.611	0.000	0.000	0.000	0.000
43	C	193	ILE	0	0.065	0.031	20.210	0.266	0.266	0.000	0.000	0.000	0.000
44	C	194	THR	0	-0.021	-0.031	22.020	0.007	0.007	0.000	0.000	0.000	0.000
45	C	195	LYS	1	0.921	0.948	24.663	10.865	10.865	0.000	0.000	0.000	0.000
46	C	196	VAL	0	0.028	0.021	19.130	0.228	0.228	0.000	0.000	0.000	0.000
47	C	197	LEU	0	0.024	0.037	15.896	0.042	0.042	0.000	0.000	0.000	0.000
48	C	198	TYR	0	0.063	0.012	19.478	-0.036	-0.036	0.000	0.000	0.000	0.000
49	C	199	PRO	0	-0.005	-0.010	22.055	0.163	0.163	0.000	0.000	0.000	0.000
50	C	200	ASP	-1	-0.780	-0.870	18.253	-14.191	-14.191	0.000	0.000	0.000	0.000
51	C	201	ILE	0	-0.054	-0.019	16.905	-0.020	-0.020	0.000	0.000	0.000	0.000
52	C	202	ALA	0	-0.072	-0.054	19.379	0.232	0.232	0.000	0.000	0.000	0.000
53	C	203	LYS	1	0.882	0.938	21.302	13.698	13.698	0.000	0.000	0.000	0.000
54	C	204	LYS	1	0.859	0.930	12.757	19.134	19.134	0.000	0.000	0.000	0.000
55	C	205	PHE	0	-0.031	-0.029	16.002	0.089	0.089	0.000	0.000	0.000	0.000
56	C	206	ASN	0	-0.044	0.001	21.304	0.627	0.627	0.000	0.000	0.000	0.000
57	C	207	THR	0	-0.031	-0.001	23.687	0.655	0.655	0.000	0.000	0.000	0.000
58	C	208	THR	0	0.056	0.016	26.440	-0.109	-0.109	0.000	0.000	0.000	0.000
59	C	209	ALA	0	0.107	0.043	24.986	-0.176	-0.176	0.000	0.000	0.000	0.000
60	C	210	SER	0	-0.018	0.002	26.016	-0.110	-0.110	0.000	0.000	0.000	0.000
61	C	211	ARG	1	0.943	0.940	27.599	9.926	9.926	0.000	0.000	0.000	0.000
62	C	212	VAL	0	0.016	0.016	21.408	-0.071	-0.071	0.000	0.000	0.000	0.000
63	C	213	GLU	-1	-0.749	-0.829	23.824	-11.077	-11.077	0.000	0.000	0.000	0.000
64	C	214	ARG	1	0.965	0.982	25.382	9.603	9.603	0.000	0.000	0.000	0.000
65	C	215	ALA	0	-0.053	-0.031	24.220	0.132	0.132	0.000	0.000	0.000	0.000
66	C	216	ILE	0	0.038	0.009	19.954	-0.103	-0.103	0.000	0.000	0.000	0.000
67	C	217	ARG	1	0.832	0.883	22.979	10.208	10.208	0.000	0.000	0.000	0.000
68	C	218	HIS	0	-0.035	-0.020	25.985	0.225	0.225	0.000	0.000	0.000	0.000
69	C	219	ALA	0	0.019	0.003	22.142	0.147	0.147	0.000	0.000	0.000	0.000
70	C	220	ILE	0	0.018	0.024	21.324	-0.071	-0.071	0.000	0.000	0.000	0.000
71	C	221	GLU	-1	-0.862	-0.918	24.065	-9.869	-9.869	0.000	0.000	0.000	0.000
72	C	222	VAL	0	-0.053	-0.021	25.777	0.277	0.277	0.000	0.000	0.000	0.000
73	C	223	ALA	0	0.006	0.004	22.903	0.148	0.148	0.000	0.000	0.000	0.000
74	C	224	TRP	0	0.010	-0.011	24.561	-0.160	-0.160	0.000	0.000	0.000	0.000
75	C	225	SER	0	-0.058	-0.020	27.423	0.407	0.407	0.000	0.000	0.000	0.000
76	C	226	ARG	1	0.888	0.928	28.153	10.423	10.423	0.000	0.000	0.000	0.000
77	C	227	GLY	0	0.048	0.049	24.836	-0.074	-0.074	0.000	0.000	0.000	0.000
78	C	228	ASN	0	-0.071	-0.036	22.048	0.863	0.863	0.000	0.000	0.000	0.000
79	C	229	ILE	0	0.028	-0.003	24.486	-0.314	-0.314	0.000	0.000	0.000	0.000
80	C	230	ASP	-1	-0.885	-0.957	23.041	-12.963	-12.963	0.000	0.000	0.000	0.000
81	C	231	SER	0	0.040	0.025	19.788	-0.326	-0.326	0.000	0.000	0.000	0.000
82	C	232	ILE	0	-0.036	-0.007	20.381	-0.668	-0.668	0.000	0.000	0.000	0.000
83	C	233	SER	0	0.018	0.009	21.856	-0.443	-0.443	0.000	0.000	0.000	0.000
84	C	234	SER	0	-0.054	-0.010	19.675	-0.314	-0.314	0.000	0.000	0.000	0.000
85	C	235	LEU	0	-0.068	-0.043	15.916	-1.104	-1.104	0.000	0.000	0.000	0.000
86	C	236	PHE	0	-0.083	-0.041	18.911	0.045	0.045	0.000	0.000	0.000	0.000
87	C	237	GLY	0	0.038	0.028	23.007	0.199	0.199	0.000	0.000	0.000	0.000
88	C	238	TYR	0	0.017	0.001	26.659	0.259	0.259	0.000	0.000	0.000	0.000
89	C	239	THR	0	0.009	-0.018	28.440	0.283	0.283	0.000	0.000	0.000	0.000
90	C	240	VAL	0	-0.039	-0.012	29.757	0.269	0.269	0.000	0.000	0.000	0.000
91	C	241	SER	0	0.011	0.031	32.287	0.192	0.192	0.000	0.000	0.000	0.000
92	C	242	MET	0	-0.024	-0.025	34.609	-0.132	-0.132	0.000	0.000	0.000	0.000
93	C	243	THR	0	-0.037	0.002	33.354	-0.098	-0.098	0.000	0.000	0.000	0.000
94	C	244	LYS	1	0.932	0.982	25.769	11.929	11.929	0.000	0.000	0.000	0.000
95	C	245	ALA	0	0.054	0.005	30.513	0.005	0.005	0.000	0.000	0.000	0.000
96	C	246	LYS	1	0.828	0.907	26.879	10.143	10.143	0.000	0.000	0.000	0.000
97	C	247	PRO	0	-0.027	0.003	23.158	0.100	0.100	0.000	0.000	0.000	0.000
98	C	248	THR	0	-0.012	-0.026	24.686	-0.034	-0.034	0.000	0.000	0.000	0.000
99	C	249	ASN	0	-0.008	-0.040	22.112	-0.341	-0.341	0.000	0.000	0.000	0.000
100	C	250	SER	0	0.025	0.002	20.245	-0.630	-0.630	0.000	0.000	0.000	0.000
101	C	251	GLU	-1	-0.775	-0.863	19.434	-12.960	-12.960	0.000	0.000	0.000	0.000
102	C	252	PHE	0	0.001	-0.006	17.722	-0.664	-0.664	0.000	0.000	0.000	0.000
103	C	253	ILE	0	-0.007	-0.014	14.922	-0.734	-0.734	0.000	0.000	0.000	0.000
104	C	254	ALA	0	0.027	0.015	14.702	-1.311	-1.311	0.000	0.000	0.000	0.000
105	C	255	MET	0	0.037	0.035	14.866	-1.117	-1.117	0.000	0.000	0.000	0.000
106	C	256	VAL	0	0.002	-0.001	12.269	-1.103	-1.103	0.000	0.000	0.000	0.000
107	C	257	ALA	0	0.000	-0.006	10.615	-1.793	-1.793	0.000	0.000	0.000	0.000
108	C	258	ASP	-1	-0.865	-0.945	10.312	-24.006	-24.006	0.000	0.000	0.000	0.000
109	C	259	LYS	1	0.821	0.915	11.496	19.204	19.204	0.000	0.000	0.000	0.000
110	C	260	LEU	0	-0.053	-0.024	7.132	-1.075	-1.075	0.000	0.000	0.000	0.000
111	C	261	ARG	1	0.751	0.873	7.157	22.601	22.601	0.000	0.000	0.000	0.000
112	C	262	LEU	0	0.039	0.031	7.767	-2.463	-2.463	0.000	0.000	0.000	0.000
113	C	263	GLU	-1	-0.939	-0.975	4.528	-54.537	-54.428	-0.001	-0.010	-0.099	0.000
114	C	264	HIS	0	-0.005	-0.014	9.350	1.109	1.109	0.000	0.000	0.000	0.000
115	C	265	LYS	1	0.869	0.937	7.285	29.122	29.122	0.000	0.000	0.000	0.000
116	C	266	ALA	0	-0.026	0.011	12.557	1.265	1.265	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:151:LYS)