FMO DATABASE

FMODB ID: 85N9Y

Calculation Name: 3L1X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L1X

Chain ID: A

ChEMBL ID:

UniProt ID: O95155

Base Structure: X-ray

Registration Date: 2023-06-22

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	OptH
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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-481128.719524
FMO2-HF: Nuclear repulsion	449775.46326
FMO2-HF: Total energy	-31353.256264
FMO2-MP2: Total energy	-31441.845826

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:1226:SER)

Summations of interaction energy for fragment #1(A:1226:SER)

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.
0.133	3.72	1.848	-1.764	-3.672	-0.003

Interaction energy analysis for fragmet #1(A:1226:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.038 / q_NPA : -0.028

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	1228	ALA	0	-0.017	-0.013	2.549	0.356	2.583	0.494	-0.923	-1.798	-0.003
4	A	1229	PRO	0	0.052	0.026	3.894	-0.070	0.044	0.007	-0.033	-0.088	0.000
5	A	1230	ASP	-1	-0.830	-0.914	7.720	-0.342	-0.342	0.000	0.000	0.000	0.000
6	A	1231	GLU	-1	-0.979	-0.981	9.749	-0.043	-0.043	0.000	0.000	0.000	0.000
7	A	1232	PHE	0	-0.059	-0.051	6.825	0.054	0.054	0.000	0.000	0.000	0.000
8	A	1233	ARG	1	0.857	0.932	2.336	0.506	1.272	0.625	-0.498	-0.893	0.001
9	A	1234	ASP	-1	-0.730	-0.887	8.962	-0.034	-0.034	0.000	0.000	0.000	0.000
10	A	1235	PRO	0	-0.014	0.003	11.435	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	1236	LEU	0	-0.064	-0.026	14.007	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	1237	MET	0	-0.093	-0.054	11.504	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	1238	ASP	-1	-0.859	-0.927	7.533	-0.315	-0.315	0.000	0.000	0.000	0.000
14	A	1239	THR	0	-0.024	-0.007	6.646	0.196	0.196	0.000	0.000	0.000	0.000
15	A	1240	LEU	0	-0.029	-0.012	4.252	-0.154	-0.015	-0.001	-0.009	-0.129	0.000
16	A	1241	MET	0	-0.054	-0.003	6.978	-0.172	-0.172	0.000	0.000	0.000	0.000
17	A	1242	THR	0	-0.032	-0.026	9.081	0.020	0.020	0.000	0.000	0.000	0.000
18	A	1243	ASP	-1	-0.874	-0.921	11.403	0.150	0.150	0.000	0.000	0.000	0.000
19	A	1244	PRO	0	0.042	0.039	13.352	-0.021	-0.021	0.000	0.000	0.000	0.000
20	A	1245	VAL	0	-0.008	-0.012	15.593	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	1246	ARG	1	0.964	0.977	18.766	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	1247	LEU	0	0.011	-0.002	20.394	0.000	0.000	0.000	0.000	0.000	0.000
23	A	1248	PRO	0	0.017	0.007	23.375	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1249	SER	0	-0.064	-0.044	24.048	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	1250	GLY	0	-0.055	-0.037	23.426	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	1251	THR	0	-0.010	0.006	18.545	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	1252	ILE	0	-0.015	-0.004	15.316	0.009	0.009	0.000	0.000	0.000	0.000
28	A	1253	MET	0	0.008	0.003	15.379	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	1254	ASP	-1	-0.788	-0.903	12.874	0.252	0.252	0.000	0.000	0.000	0.000
30	A	1255	ARG	1	0.849	0.893	14.954	-0.144	-0.144	0.000	0.000	0.000	0.000
31	A	1256	SER	0	-0.003	-0.008	14.642	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	1257	ILE	0	-0.014	0.003	12.219	-0.023	-0.023	0.000	0.000	0.000	0.000
33	A	1258	ILE	0	0.018	0.002	16.807	-0.020	-0.020	0.000	0.000	0.000	0.000
34	A	1259	LEU	0	0.017	0.003	19.918	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	1260	ARG	1	0.922	0.970	18.253	-0.024	-0.024	0.000	0.000	0.000	0.000
36	A	1261	HIS	0	-0.060	-0.028	20.990	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	1262	LEU	0	0.005	-0.006	22.571	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	1263	LEU	0	-0.070	-0.010	24.799	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	1264	ASN	0	-0.075	-0.041	23.598	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	1265	SER	0	0.011	0.004	26.567	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	1266	PRO	0	0.042	0.053	26.945	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1267	THR	0	-0.022	-0.037	27.127	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	1268	ASP	-1	-0.781	-0.886	23.739	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	1269	PRO	0	-0.018	-0.015	20.368	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	1270	PHE	0	0.002	-0.003	17.037	-0.012	-0.012	0.000	0.000	0.000	0.000
46	A	1271	ASN	0	-0.025	-0.017	23.043	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	1272	ARG	1	0.924	0.957	26.318	0.047	0.047	0.000	0.000	0.000	0.000
48	A	1273	GLN	0	-0.008	0.011	28.256	0.005	0.005	0.000	0.000	0.000	0.000
49	A	1274	THR	0	0.006	0.009	28.996	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1275	LEU	0	-0.044	-0.028	24.537	0.000	0.000	0.000	0.000	0.000	0.000
51	A	1276	THR	0	0.001	-0.013	29.091	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1277	GLU	-1	-0.850	-0.930	25.650	0.063	0.063	0.000	0.000	0.000	0.000
53	A	1278	SER	0	-0.060	-0.033	26.897	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1279	MET	0	-0.024	-0.012	28.336	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	1280	LEU	0	-0.055	-0.014	22.431	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1281	GLU	-1	-0.890	-0.940	23.720	0.056	0.056	0.000	0.000	0.000	0.000
57	A	1282	PRO	0	-0.040	-0.017	20.597	0.005	0.005	0.000	0.000	0.000	0.000
58	A	1283	VAL	0	0.032	0.024	17.521	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	1284	PRO	0	-0.009	-0.014	17.577	0.019	0.019	0.000	0.000	0.000	0.000
60	A	1285	GLU	-1	-0.870	-0.942	17.955	0.091	0.091	0.000	0.000	0.000	0.000
61	A	1286	LEU	0	0.038	0.020	12.274	0.009	0.009	0.000	0.000	0.000	0.000
62	A	1287	LYS	1	0.901	0.955	13.332	-0.177	-0.177	0.000	0.000	0.000	0.000
63	A	1288	GLU	-1	-0.923	-0.971	13.516	0.270	0.270	0.000	0.000	0.000	0.000
64	A	1289	GLN	0	-0.040	-0.006	12.907	0.035	0.035	0.000	0.000	0.000	0.000
65	A	1290	ILE	0	0.017	0.006	7.907	0.023	0.023	0.000	0.000	0.000	0.000
66	A	1291	GLN	0	-0.017	-0.032	9.194	0.110	0.110	0.000	0.000	0.000	0.000
67	A	1292	ALA	0	-0.034	-0.004	11.310	0.088	0.088	0.000	0.000	0.000	0.000
68	A	1293	TRP	0	0.045	0.023	2.391	-0.094	0.247	0.723	-0.301	-0.764	-0.001
69	A	1294	MET	0	-0.045	-0.004	6.100	0.144	0.144	0.000	0.000	0.000	0.000
70	A	1295	ARG	1	0.906	0.940	8.093	-0.224	-0.224	0.000	0.000	0.000	0.000
71	A	1296	GLU	-1	-0.955	-0.977	9.541	0.310	0.310	0.000	0.000	0.000	0.000
72	A	1297	LYS	1	0.926	0.980	4.925	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	1298	GLN	0	-0.062	-0.037	8.132	-0.183	-0.183	0.000	0.000	0.000	0.000
74	A	1299	ASN	0	-0.057	-0.009	10.189	-0.091	-0.091	0.000	0.000	0.000	0.000
75	A	1300	SER	0	-0.016	0.005	10.063	-0.098	-0.098	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1226:SER)