FMO DATABASE

FMODB ID: YY6Q2

Calculation Name: 3LRX-A-Xray317

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3LRX

Chain ID: A

ChEMBL ID:

UniProt ID: Q8TZS3

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	134
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1192689.535841
FMO2-HF: Nuclear repulsion	1140522.727557
FMO2-HF: Total energy	-52166.808284
FMO2-MP2: Total energy	-52319.271515

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:87:ACE )

Summations of interaction energy for fragment #1(A:87:ACE )

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.
0.716	1.702	-0.005	-0.466	-0.515	0

Interaction energy analysis for fragmet #1(A:87:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : -0.010

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	A	89	PRO	0	-0.037	-0.008	3.855	0.738	1.680	-0.005	-0.458	-0.478
4	A	90	LEU	0	-0.006	-0.008	4.618	0.089	0.133	0.000	-0.008	-0.037
5	A	91	GLY	0	0.026	0.022	8.212	0.012	0.012	0.000	0.000	0.000
6	A	92	THR	0	-0.035	-0.029	11.713	0.017	0.017	0.000	0.000	0.000
7	A	93	PRO	0	-0.052	0.002	12.563	0.041	0.041	0.000	0.000	0.000
8	A	94	VAL	0	-0.019	-0.031	14.379	-0.013	-0.013	0.000	0.000	0.000
9	A	95	PRO	0	0.001	0.019	17.751	0.020	0.020	0.000	0.000	0.000
10	A	96	MET	0	-0.004	-0.010	18.472	-0.005	-0.005	0.000	0.000	0.000
11	A	97	GLU	-1	-0.928	-0.954	21.560	0.038	0.038	0.000	0.000	0.000
12	A	98	LYS	1	0.897	0.947	25.277	-0.040	-0.040	0.000	0.000	0.000
13	A	99	PHE	0	-0.003	-0.015	24.050	-0.002	-0.002	0.000	0.000	0.000
14	A	100	GLY	0	0.050	0.036	29.313	-0.001	-0.001	0.000	0.000	0.000
15	A	101	LYS	1	0.851	0.954	30.809	0.004	0.004	0.000	0.000	0.000
16	A	102	ILE	0	-0.027	-0.008	25.807	-0.003	-0.003	0.000	0.000	0.000
17	A	103	LEU	0	0.033	0.028	29.268	0.000	0.000	0.000	0.000	0.000
18	A	104	ALA	0	-0.017	-0.014	24.339	-0.005	-0.005	0.000	0.000	0.000
19	A	105	ILE	0	0.011	-0.002	25.830	0.000	0.000	0.000	0.000	0.000
20	A	106	GLY	0	0.032	0.000	23.788	-0.008	-0.008	0.000	0.000	0.000
21	A	107	ALA	0	-0.009	0.005	24.466	0.005	0.005	0.000	0.000	0.000
22	A	108	TYR	0	-0.013	-0.025	24.095	-0.014	-0.014	0.000	0.000	0.000
23	A	109	THR	0	0.037	-0.004	20.312	0.008	0.008	0.000	0.000	0.000
24	A	110	GLY	0	0.037	0.039	19.838	-0.006	-0.006	0.000	0.000	0.000
25	A	111	ILE	0	0.011	-0.024	20.144	0.002	0.002	0.000	0.000	0.000
26	A	112	VAL	0	-0.033	-0.017	16.595	0.011	0.011	0.000	0.000	0.000
27	A	113	GLU	-1	-0.825	-0.904	14.773	-0.190	-0.190	0.000	0.000	0.000
28	A	114	VAL	0	0.026	0.029	16.891	0.017	0.017	0.000	0.000	0.000
29	A	115	TYR	0	0.033	0.026	19.020	0.023	0.023	0.000	0.000	0.000
30	A	116	PRO	0	-0.035	-0.013	15.493	0.017	0.017	0.000	0.000	0.000
31	A	117	ILE	0	0.032	0.023	16.564	0.017	0.017	0.000	0.000	0.000
32	A	118	ALA	0	0.027	0.007	18.979	0.011	0.011	0.000	0.000	0.000
33	A	119	LYS	1	0.913	0.959	20.460	-0.024	-0.024	0.000	0.000	0.000
34	A	120	ALA	0	-0.016	-0.005	19.119	0.007	0.007	0.000	0.000	0.000
35	A	121	TRP	0	0.031	-0.015	21.245	-0.001	-0.001	0.000	0.000	0.000
36	A	122	GLN	0	0.077	0.042	23.717	-0.002	-0.002	0.000	0.000	0.000
37	A	123	GLU	-1	-0.989	-0.985	23.489	0.054	0.054	0.000	0.000	0.000
38	A	124	ILE	0	-0.055	-0.022	22.444	0.005	0.005	0.000	0.000	0.000
39	A	125	GLY	0	-0.059	-0.039	25.747	0.000	0.000	0.000	0.000	0.000
40	A	126	ASN	0	-0.075	-0.031	25.817	-0.006	-0.006	0.000	0.000	0.000
41	A	127	ASP	-1	-0.869	-0.950	29.030	0.003	0.003	0.000	0.000	0.000
42	A	128	VAL	0	-0.014	-0.013	25.879	-0.004	-0.004	0.000	0.000	0.000
43	A	129	THR	0	-0.023	-0.020	29.051	0.001	0.001	0.000	0.000	0.000
44	A	130	THR	0	0.017	0.018	25.292	-0.005	-0.005	0.000	0.000	0.000
45	A	131	LEU	0	0.026	0.015	27.733	0.002	0.002	0.000	0.000	0.000
46	A	132	HIS	0	-0.029	-0.012	25.942	-0.006	-0.006	0.000	0.000	0.000
47	A	133	VAL	0	0.023	0.016	28.280	0.004	0.004	0.000	0.000	0.000
48	A	134	THR	0	0.012	0.003	27.698	-0.010	-0.010	0.000	0.000	0.000
49	A	135	PHE	0	0.021	0.006	29.739	0.004	0.004	0.000	0.000	0.000
50	A	136	GLU	-1	-0.908	-0.970	31.419	-0.041	-0.041	0.000	0.000	0.000
51	A	137	PRO	0	-0.047	-0.020	32.090	0.001	0.001	0.000	0.000	0.000
52	A	138	MET	0	-0.082	-0.049	26.939	-0.007	-0.007	0.000	0.000	0.000
53	A	139	VAL	0	0.005	0.031	27.296	-0.004	-0.004	0.000	0.000	0.000
54	A	140	ILE	0	0.007	-0.019	23.318	0.001	0.001	0.000	0.000	0.000
55	A	141	LEU	0	-0.033	-0.028	20.326	-0.001	-0.001	0.000	0.000	0.000
56	A	142	LYS	1	0.955	0.993	25.002	0.028	0.028	0.000	0.000	0.000
57	A	143	GLU	-1	-0.855	-0.935	28.477	-0.011	-0.011	0.000	0.000	0.000
58	A	144	GLU	-1	-0.942	-0.975	23.064	-0.014	-0.014	0.000	0.000	0.000
59	A	145	LEU	0	-0.067	-0.046	24.229	0.007	0.007	0.000	0.000	0.000
60	A	146	GLU	-1	-0.900	-0.950	25.924	-0.013	-0.013	0.000	0.000	0.000
61	A	147	LYS	1	0.915	0.974	27.900	-0.018	-0.018	0.000	0.000	0.000
62	A	148	ALA	0	-0.105	-0.047	24.601	0.005	0.005	0.000	0.000	0.000
63	A	149	VAL	0	-0.024	-0.010	25.984	0.004	0.004	0.000	0.000	0.000
64	A	150	THR	0	-0.052	0.010	28.483	-0.001	-0.001	0.000	0.000	0.000
65	A	151	ARG	1	0.916	0.940	31.521	0.011	0.011	0.000	0.000	0.000
66	A	152	HIS	0	-0.007	-0.020	27.557	-0.004	-0.004	0.000	0.000	0.000
67	A	153	ILE	0	0.011	0.009	30.930	0.001	0.001	0.000	0.000	0.000
68	A	154	VAL	0	-0.001	-0.004	30.287	-0.005	-0.005	0.000	0.000	0.000
69	A	155	GLU	-1	-0.857	-0.934	32.176	-0.030	-0.030	0.000	0.000	0.000
70	A	156	PRO	0	-0.052	-0.012	33.288	-0.005	-0.005	0.000	0.000	0.000
71	A	157	VAL	0	0.019	-0.004	33.808	0.003	0.003	0.000	0.000	0.000
72	A	158	PRO	0	0.024	0.023	35.238	-0.003	-0.003	0.000	0.000	0.000
73	A	159	LEU	0	0.005	-0.001	33.096	-0.002	-0.002	0.000	0.000	0.000
74	A	160	ASN	0	0.033	-0.003	36.082	0.002	0.002	0.000	0.000	0.000
75	A	161	PRO	0	-0.036	-0.017	36.724	-0.002	-0.002	0.000	0.000	0.000
76	A	162	ASN	0	-0.033	-0.014	37.900	-0.002	-0.002	0.000	0.000	0.000
77	A	163	GLN	0	-0.002	0.017	39.340	0.004	0.004	0.000	0.000	0.000
78	A	164	ASP	-1	-0.834	-0.925	37.501	-0.066	-0.066	0.000	0.000	0.000
79	A	165	PHE	0	0.027	-0.013	29.007	0.001	0.001	0.000	0.000	0.000
80	A	166	LEU	0	0.005	0.014	34.386	-0.001	-0.001	0.000	0.000	0.000
81	A	167	ALA	0	-0.027	-0.001	35.506	0.002	0.002	0.000	0.000	0.000
82	A	168	ASN	0	0.026	-0.003	34.804	0.003	0.003	0.000	0.000	0.000
83	A	169	MET	0	-0.027	-0.013	28.554	-0.002	-0.002	0.000	0.000	0.000
84	A	170	LYS	1	0.967	1.001	33.364	0.053	0.053	0.000	0.000	0.000
85	A	171	ASN	0	-0.014	-0.014	36.244	0.001	0.001	0.000	0.000	0.000
86	A	172	VAL	0	0.043	0.035	30.113	0.003	0.003	0.000	0.000	0.000
87	A	173	SER	0	-0.018	0.001	32.584	0.002	0.002	0.000	0.000	0.000
88	A	174	GLN	0	-0.082	-0.054	33.808	0.002	0.002	0.000	0.000	0.000
89	A	175	ARG	1	0.906	0.960	34.913	0.040	0.040	0.000	0.000	0.000
90	A	176	LEU	0	0.015	0.006	29.129	0.003	0.003	0.000	0.000	0.000
91	A	177	LYS	1	0.899	0.948	33.549	0.048	0.048	0.000	0.000	0.000
92	A	178	GLU	-1	-0.934	-0.970	35.895	-0.032	-0.032	0.000	0.000	0.000
93	A	179	LYS	1	0.866	0.946	34.671	0.030	0.030	0.000	0.000	0.000
94	A	180	VAL	0	0.002	0.008	32.014	0.002	0.002	0.000	0.000	0.000
95	A	181	ARG	1	0.889	0.937	34.948	0.031	0.031	0.000	0.000	0.000
96	A	182	GLU	-1	-0.879	-0.955	38.397	-0.021	-0.021	0.000	0.000	0.000
97	A	183	LEU	0	-0.020	-0.027	33.653	0.002	0.002	0.000	0.000	0.000
98	A	184	LEU	0	-0.074	-0.035	33.985	0.002	0.002	0.000	0.000	0.000
99	A	185	GLU	-1	-0.936	-0.965	37.846	-0.019	-0.019	0.000	0.000	0.000
100	A	186	SER	0	-0.092	-0.020	40.721	0.002	0.002	0.000	0.000	0.000
101	A	187	GLU	-1	-0.895	-0.940	37.253	-0.010	-0.010	0.000	0.000	0.000
102	A	188	ASP	-1	-0.922	-0.956	38.597	-0.006	-0.006	0.000	0.000	0.000
103	A	189	TRP	0	-0.017	-0.045	32.189	0.000	0.000	0.000	0.000	0.000
104	A	190	ASP	-1	-0.831	-0.900	32.186	0.000	0.000	0.000	0.000	0.000
105	A	191	LEU	0	-0.081	-0.047	25.286	-0.001	-0.001	0.000	0.000	0.000
106	A	192	VAL	0	-0.001	0.018	28.316	-0.001	-0.001	0.000	0.000	0.000
107	A	193	PHE	0	0.005	-0.004	18.824	-0.001	-0.001	0.000	0.000	0.000
108	A	194	MET	0	-0.030	-0.004	23.903	0.003	0.003	0.000	0.000	0.000
109	A	195	VAL	0	0.058	0.044	18.374	-0.005	-0.005	0.000	0.000	0.000
110	A	196	GLY	0	0.036	0.007	21.588	0.006	0.006	0.000	0.000	0.000
111	A	197	PRO	0	-0.008	0.007	22.745	-0.011	-0.011	0.000	0.000	0.000
112	A	198	VAL	0	0.076	0.023	23.876	0.012	0.012	0.000	0.000	0.000
113	A	199	GLY	0	-0.031	-0.019	25.285	0.010	0.010	0.000	0.000	0.000
114	A	200	ASP	-1	-0.809	-0.936	27.698	-0.074	-0.074	0.000	0.000	0.000
115	A	201	GLN	0	0.008	-0.006	22.180	0.013	0.013	0.000	0.000	0.000
116	A	202	LYS	1	0.915	0.967	27.470	0.090	0.090	0.000	0.000	0.000
117	A	203	GLN	0	-0.021	-0.019	30.231	0.010	0.010	0.000	0.000	0.000
118	A	204	VAL	0	0.072	0.039	29.835	0.004	0.004	0.000	0.000	0.000
119	A	205	PHE	0	0.041	0.022	28.556	0.006	0.006	0.000	0.000	0.000
120	A	206	GLU	-1	-0.990	-1.004	31.313	-0.042	-0.042	0.000	0.000	0.000
121	A	207	VAL	0	-0.065	-0.020	34.513	0.003	0.003	0.000	0.000	0.000
122	A	208	VAL	0	0.060	0.013	31.070	0.003	0.003	0.000	0.000	0.000
123	A	209	LYS	1	0.855	0.934	33.673	0.043	0.043	0.000	0.000	0.000
124	A	210	GLU	-1	-0.951	-0.975	35.314	-0.023	-0.023	0.000	0.000	0.000
125	A	211	TYR	0	-0.037	-0.002	37.283	0.001	0.001	0.000	0.000	0.000
126	A	212	GLY	0	-0.028	-0.009	37.181	0.002	0.002	0.000	0.000	0.000
127	A	213	VAL	0	0.016	0.028	32.111	0.002	0.002	0.000	0.000	0.000
128	A	214	PRO	0	-0.038	-0.012	29.568	-0.004	-0.004	0.000	0.000	0.000
129	A	215	MET	0	0.026	0.009	26.792	-0.001	-0.001	0.000	0.000	0.000
130	A	216	LYS	1	0.818	0.938	18.436	0.058	0.058	0.000	0.000	0.000
131	A	217	VAL	0	-0.023	-0.012	21.559	0.001	0.001	0.000	0.000	0.000
132	A	218	ASP	-1	-0.804	-0.931	17.269	-0.159	-0.159	0.000	0.000	0.000
133	A	219	LEU	0	-0.058	-0.045	16.429	0.007	0.007	0.000	0.000	0.000
134	A	220	NME	0	0.008	0.016	12.604	-0.015	-0.015	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:87:ACE )