FMO DATABASE

FMODB ID: N92NQ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-481191.161496
FMO2-HF: Nuclear repulsion	449837.582109
FMO2-HF: Total energy	-31353.579387
FMO2-MP2: Total energy	-31442.143232

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.
0.574	4.027	1.071	-1.487	-3.039	-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 : -0.029 / q_NPA : -0.024

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	A	1228	ALA	0	0.009	-0.005	2.660	-0.614	1.744	0.338	-0.983	-1.714	-0.002
4	A	1229	PRO	0	0.057	0.027	3.991	0.253	0.360	0.004	-0.036	-0.075	0.000
5	A	1230	ASP	-1	-0.838	-0.918	7.819	0.343	0.343	0.000	0.000	0.000	0.000
6	A	1231	GLU	-1	-0.989	-0.985	9.859	0.051	0.051	0.000	0.000	0.000	0.000
7	A	1232	PHE	0	-0.049	-0.045	6.768	-0.048	-0.048	0.000	0.000	0.000	0.000
8	A	1233	ARG	1	0.820	0.916	3.320	-0.758	-0.350	0.011	-0.125	-0.294	0.000
9	A	1234	ASP	-1	-0.752	-0.895	9.053	0.315	0.315	0.000	0.000	0.000	0.000
10	A	1235	PRO	0	-0.008	0.005	11.482	0.046	0.046	0.000	0.000	0.000	0.000
11	A	1236	LEU	0	-0.066	-0.029	14.064	-0.061	-0.061	0.000	0.000	0.000	0.000
12	A	1237	MET	0	-0.089	-0.056	11.459	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	1238	ASP	-1	-0.850	-0.915	7.229	1.203	1.203	0.000	0.000	0.000	0.000
14	A	1239	THR	0	-0.012	0.002	6.650	0.500	0.500	0.000	0.000	0.000	0.000
15	A	1240	LEU	0	-0.030	-0.014	4.326	-0.494	-0.344	-0.001	-0.010	-0.139	0.000
16	A	1241	MET	0	-0.060	-0.006	7.028	-0.357	-0.357	0.000	0.000	0.000	0.000
17	A	1242	THR	0	-0.037	-0.026	9.252	-0.148	-0.148	0.000	0.000	0.000	0.000
18	A	1243	ASP	-1	-0.824	-0.894	11.688	0.109	0.109	0.000	0.000	0.000	0.000
19	A	1244	PRO	0	0.034	0.034	13.437	0.010	0.010	0.000	0.000	0.000	0.000
20	A	1245	VAL	0	-0.007	-0.010	15.642	-0.060	-0.060	0.000	0.000	0.000	0.000
21	A	1246	ARG	1	0.918	0.962	18.832	-0.080	-0.080	0.000	0.000	0.000	0.000
22	A	1247	LEU	0	0.028	0.008	20.364	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	1248	PRO	0	0.021	0.001	23.450	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	1249	SER	0	-0.037	-0.044	24.177	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	1250	GLY	0	-0.055	-0.038	23.515	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	1251	THR	0	-0.026	-0.002	18.704	0.000	0.000	0.000	0.000	0.000	0.000
27	A	1252	ILE	0	-0.014	-0.002	15.634	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	1253	MET	0	0.020	0.019	15.415	0.014	0.014	0.000	0.000	0.000	0.000
29	A	1254	ASP	-1	-0.748	-0.865	12.806	0.583	0.583	0.000	0.000	0.000	0.000
30	A	1255	ARG	1	0.872	0.912	14.944	-0.246	-0.246	0.000	0.000	0.000	0.000
31	A	1256	SER	0	-0.048	-0.045	14.909	-0.018	-0.018	0.000	0.000	0.000	0.000
32	A	1257	ILE	0	-0.015	-0.001	12.113	-0.048	-0.048	0.000	0.000	0.000	0.000
33	A	1258	ILE	0	0.021	0.003	16.734	-0.042	-0.042	0.000	0.000	0.000	0.000
34	A	1259	LEU	0	0.009	0.003	19.836	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	1260	ARG	1	0.933	0.973	18.312	-0.384	-0.384	0.000	0.000	0.000	0.000
36	A	1261	HIS	0	-0.057	-0.026	20.905	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	1262	LEU	0	-0.004	-0.014	22.523	-0.023	-0.023	0.000	0.000	0.000	0.000
38	A	1263	LEU	0	-0.073	-0.013	24.743	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	1264	ASN	0	-0.090	-0.043	23.698	-0.021	-0.021	0.000	0.000	0.000	0.000
40	A	1265	SER	0	0.032	0.018	26.501	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	1266	PRO	0	0.036	0.046	26.942	0.012	0.012	0.000	0.000	0.000	0.000
42	A	1267	THR	0	-0.011	-0.035	27.182	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	1268	ASP	-1	-0.779	-0.867	24.100	0.192	0.192	0.000	0.000	0.000	0.000
44	A	1269	PRO	0	-0.029	-0.021	20.371	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	1270	PHE	0	0.008	-0.002	17.086	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	1271	ASN	0	-0.042	-0.042	23.091	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	1272	ARG	1	0.922	0.958	26.359	-0.128	-0.128	0.000	0.000	0.000	0.000
48	A	1273	GLN	0	0.007	0.027	28.294	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1274	THR	0	0.008	0.012	29.028	0.008	0.008	0.000	0.000	0.000	0.000
50	A	1275	LEU	0	-0.046	-0.032	24.556	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	1276	THR	0	0.020	-0.011	29.091	0.005	0.005	0.000	0.000	0.000	0.000
52	A	1277	GLU	-1	-0.842	-0.925	25.564	0.175	0.175	0.000	0.000	0.000	0.000
53	A	1278	SER	0	-0.014	-0.015	26.950	0.002	0.002	0.000	0.000	0.000	0.000
54	A	1279	MET	0	-0.081	-0.030	28.332	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	1280	LEU	0	-0.049	-0.012	22.463	0.001	0.001	0.000	0.000	0.000	0.000
56	A	1281	GLU	-1	-0.896	-0.945	23.756	0.085	0.085	0.000	0.000	0.000	0.000
57	A	1282	PRO	0	-0.044	-0.015	20.643	0.019	0.019	0.000	0.000	0.000	0.000
58	A	1283	VAL	0	0.036	0.025	17.637	-0.021	-0.021	0.000	0.000	0.000	0.000
59	A	1284	PRO	0	0.000	-0.009	17.619	0.008	0.008	0.000	0.000	0.000	0.000
60	A	1285	GLU	-1	-0.881	-0.948	17.982	0.033	0.033	0.000	0.000	0.000	0.000
61	A	1286	LEU	0	0.036	0.016	12.670	-0.033	-0.033	0.000	0.000	0.000	0.000
62	A	1287	LYS	1	0.846	0.910	13.371	-0.198	-0.198	0.000	0.000	0.000	0.000
63	A	1288	GLU	-1	-0.867	-0.943	13.528	-0.096	-0.096	0.000	0.000	0.000	0.000
64	A	1289	GLN	0	-0.024	0.004	12.562	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	1290	ILE	0	0.020	0.008	7.869	-0.128	-0.128	0.000	0.000	0.000	0.000
66	A	1291	GLN	0	0.007	-0.004	9.191	-0.185	-0.185	0.000	0.000	0.000	0.000
67	A	1292	ALA	0	-0.023	0.000	10.794	-0.105	-0.105	0.000	0.000	0.000	0.000
68	A	1293	TRP	0	0.050	0.029	2.363	-0.618	-0.257	0.720	-0.328	-0.753	-0.001
69	A	1294	MET	0	-0.041	-0.010	5.535	-0.165	-0.165	0.000	0.000	0.000	0.000
70	A	1295	ARG	1	0.807	0.889	7.429	0.060	0.060	0.000	0.000	0.000	0.000
71	A	1296	GLU	-1	-0.944	-0.969	9.663	-0.975	-0.975	0.000	0.000	0.000	0.000
72	A	1297	LYS	1	0.888	0.946	4.449	2.420	2.489	-0.001	-0.005	-0.064	0.000
73	A	1298	GLN	0	-0.073	-0.034	7.710	0.252	0.252	0.000	0.000	0.000	0.000
74	A	1299	ASN	0	-0.104	-0.042	9.457	0.190	0.190	0.000	0.000	0.000	0.000
75	A	1300	SER	0	-0.018	-0.003	9.726	0.044	0.044	0.000	0.000	0.000	0.000

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