FMO DATABASE

FMODB ID: K9Y63

Calculation Name: 3L0X-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3L0X

Chain ID: B

ChEMBL ID:

UniProt ID: P15873

Base Structure: X-ray

Registration Date: 2023-09-20

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	91
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-554518.701989
FMO2-HF: Nuclear repulsion	519714.399907
FMO2-HF: Total energy	-34804.302083
FMO2-MP2: Total energy	-34906.678987

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(B:165:GLU)

Summations of interaction energy for fragment #1(B:165:GLU)

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.
-84.532	-84.776	18.996	-9.788	-8.966	0.11

Interaction energy analysis for fragmet #1(B:165:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.781 / q_NPA : -0.865

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	B	167	ILE	0	0.015	0.022	3.880	-7.878	-5.694	-0.003	-1.271	-0.910	0.004
4	B	168	LYS	1	0.909	0.941	7.270	-28.130	-28.130	0.000	0.000	0.000	0.000
5	B	169	PHE	0	0.043	0.033	9.362	-2.071	-2.071	0.000	0.000	0.000	0.000
6	B	170	VAL	0	-0.021	-0.016	12.960	0.755	0.755	0.000	0.000	0.000	0.000
7	B	171	ALA	0	-0.025	-0.002	15.484	-0.671	-0.671	0.000	0.000	0.000	0.000
8	B	172	ASP	-1	-0.888	-0.969	19.264	15.295	15.295	0.000	0.000	0.000	0.000
9	B	173	GLY	0	0.011	0.005	21.203	-0.273	-0.273	0.000	0.000	0.000	0.000
10	B	174	ASP	-1	-0.923	-0.955	25.032	10.883	10.883	0.000	0.000	0.000	0.000
11	B	175	ILE	0	-0.053	-0.031	26.564	-0.180	-0.180	0.000	0.000	0.000	0.000
12	B	176	GLY	0	-0.005	0.009	24.676	-0.076	-0.076	0.000	0.000	0.000	0.000
13	B	177	SER	0	-0.043	-0.011	19.636	0.093	0.093	0.000	0.000	0.000	0.000
14	B	178	GLY	0	0.007	0.008	17.987	-0.176	-0.176	0.000	0.000	0.000	0.000
15	B	179	SER	0	-0.068	-0.051	12.480	1.183	1.183	0.000	0.000	0.000	0.000
16	B	180	VAL	0	0.020	0.017	12.582	-0.393	-0.393	0.000	0.000	0.000	0.000
17	B	181	ILE	0	-0.013	-0.013	6.445	0.763	0.763	0.000	0.000	0.000	0.000
18	B	182	ILE	0	0.013	0.017	8.144	-1.526	-1.526	0.000	0.000	0.000	0.000
19	B	183	LYS	1	0.839	0.902	1.926	-130.688	-134.533	18.214	-7.866	-6.503	0.106
20	B	184	PRO	0	0.007	0.009	2.615	-5.959	-5.173	0.188	-0.274	-0.700	-0.001
21	B	185	PHE	0	-0.049	-0.030	5.675	2.952	2.952	0.000	0.000	0.000	0.000
22	B	186	VAL	0	-0.012	-0.014	8.936	-1.453	-1.453	0.000	0.000	0.000	0.000
23	B	187	ASP	-1	-0.830	-0.917	12.308	17.790	17.790	0.000	0.000	0.000	0.000
24	B	188	MET	0	-0.067	-0.035	15.681	-0.261	-0.261	0.000	0.000	0.000	0.000
25	B	189	GLU	-1	-0.909	-0.959	19.153	14.046	14.046	0.000	0.000	0.000	0.000
26	B	190	HIS	0	-0.017	-0.015	19.926	-0.293	-0.293	0.000	0.000	0.000	0.000
27	B	191	PRO	0	0.037	0.029	17.062	0.766	0.766	0.000	0.000	0.000	0.000
28	B	192	GLU	-1	-0.870	-0.926	16.168	15.857	15.857	0.000	0.000	0.000	0.000
29	B	193	THR	0	-0.012	0.004	15.771	-0.015	-0.015	0.000	0.000	0.000	0.000
30	B	194	SER	0	-0.062	-0.035	12.072	1.390	1.390	0.000	0.000	0.000	0.000
31	B	195	ILE	0	-0.036	0.006	7.457	-0.775	-0.775	0.000	0.000	0.000	0.000
32	B	196	LYS	1	0.816	0.877	8.088	-20.144	-20.144	0.000	0.000	0.000	0.000
33	B	197	LEU	0	0.007	-0.008	2.434	0.350	0.851	0.597	-0.360	-0.739	0.001
34	B	198	GLU	-1	-0.810	-0.879	5.974	22.564	22.564	0.000	0.000	0.000	0.000
35	B	199	MET	0	-0.029	-0.016	4.742	1.684	1.814	0.000	-0.017	-0.114	0.000
36	B	200	ASP	-1	-0.893	-0.930	7.263	20.794	20.794	0.000	0.000	0.000	0.000
37	B	201	GLN	0	-0.058	-0.042	9.896	-1.288	-1.288	0.000	0.000	0.000	0.000
38	B	202	PRO	0	-0.008	0.003	7.033	1.257	1.257	0.000	0.000	0.000	0.000
39	B	203	VAL	0	-0.028	-0.024	8.415	-2.476	-2.476	0.000	0.000	0.000	0.000
40	B	204	ASP	-1	-0.915	-0.952	10.137	22.373	22.373	0.000	0.000	0.000	0.000
41	B	205	LEU	0	-0.010	-0.012	12.875	-1.563	-1.563	0.000	0.000	0.000	0.000
42	B	206	THR	0	0.033	0.034	15.899	0.163	0.163	0.000	0.000	0.000	0.000
43	B	207	PHE	0	0.048	0.016	16.045	-0.848	-0.848	0.000	0.000	0.000	0.000
44	B	208	GLY	0	-0.025	-0.021	20.947	-0.186	-0.186	0.000	0.000	0.000	0.000
45	B	209	ALA	0	0.048	0.018	23.041	-0.135	-0.135	0.000	0.000	0.000	0.000
46	B	210	LYS	1	0.939	0.968	24.044	-9.969	-9.969	0.000	0.000	0.000	0.000
47	B	211	TYR	0	0.077	0.029	24.957	-0.368	-0.368	0.000	0.000	0.000	0.000
48	B	212	LEU	0	0.027	0.026	19.245	-0.013	-0.013	0.000	0.000	0.000	0.000
49	B	213	LEU	0	0.004	-0.008	22.610	0.057	0.057	0.000	0.000	0.000	0.000
50	B	214	ASP	-1	-0.905	-0.944	25.259	10.195	10.195	0.000	0.000	0.000	0.000
51	B	215	ILE	0	-0.018	-0.001	20.676	-0.180	-0.180	0.000	0.000	0.000	0.000
52	B	216	ILE	0	0.004	0.008	20.686	-0.080	-0.080	0.000	0.000	0.000	0.000
53	B	217	LYS	1	0.877	0.943	23.144	-10.705	-10.705	0.000	0.000	0.000	0.000
54	B	218	GLY	0	0.014	0.018	24.402	-0.320	-0.320	0.000	0.000	0.000	0.000
55	B	219	SER	0	-0.008	-0.026	22.276	0.178	0.178	0.000	0.000	0.000	0.000
56	B	220	SER	0	-0.101	-0.046	23.623	-0.152	-0.152	0.000	0.000	0.000	0.000
57	B	221	LEU	0	-0.066	-0.037	25.944	-0.406	-0.406	0.000	0.000	0.000	0.000
58	B	222	SER	0	-0.045	-0.035	21.104	-0.226	-0.226	0.000	0.000	0.000	0.000
59	B	223	ASP	-1	-0.899	-0.935	21.392	12.576	12.576	0.000	0.000	0.000	0.000
60	B	224	ARG	1	0.791	0.897	12.823	-17.209	-17.209	0.000	0.000	0.000	0.000
61	B	225	VAL	0	-0.012	0.005	15.605	-0.708	-0.708	0.000	0.000	0.000	0.000
62	B	226	GLY	0	0.003	0.013	14.667	1.042	1.042	0.000	0.000	0.000	0.000
63	B	227	ILE	0	-0.031	-0.033	12.936	-0.774	-0.774	0.000	0.000	0.000	0.000
64	B	228	ARG	1	0.902	0.956	13.089	-14.311	-14.311	0.000	0.000	0.000	0.000
65	B	229	LEU	0	0.003	-0.003	10.949	-0.791	-0.791	0.000	0.000	0.000	0.000
66	B	230	SER	0	0.030	0.005	14.100	0.373	0.373	0.000	0.000	0.000	0.000
67	B	231	SER	0	0.012	-0.021	16.062	0.225	0.225	0.000	0.000	0.000	0.000
68	B	232	GLU	-1	-0.913	-0.919	17.773	13.306	13.306	0.000	0.000	0.000	0.000
69	B	233	ALA	0	-0.040	-0.022	20.242	-0.751	-0.751	0.000	0.000	0.000	0.000
70	B	234	PRO	0	-0.052	-0.036	20.362	0.473	0.473	0.000	0.000	0.000	0.000
71	B	235	ALA	0	0.027	0.043	17.339	0.214	0.214	0.000	0.000	0.000	0.000
72	B	236	LEU	0	-0.063	-0.024	17.705	-0.778	-0.778	0.000	0.000	0.000	0.000
73	B	237	PHE	0	0.019	-0.001	16.544	0.947	0.947	0.000	0.000	0.000	0.000
74	B	238	GLN	0	-0.017	-0.030	18.527	-0.623	-0.623	0.000	0.000	0.000	0.000
75	B	239	PHE	0	0.066	0.027	19.335	0.641	0.641	0.000	0.000	0.000	0.000
76	B	240	ASP	-1	-0.816	-0.895	20.204	12.516	12.516	0.000	0.000	0.000	0.000
77	B	241	LEU	0	0.047	0.030	23.206	-0.156	-0.156	0.000	0.000	0.000	0.000
78	B	242	LYS	1	0.949	0.967	26.666	-9.092	-9.092	0.000	0.000	0.000	0.000
79	B	243	SER	0	-0.078	-0.048	28.211	-0.436	-0.436	0.000	0.000	0.000	0.000
80	B	244	GLY	0	0.016	0.006	27.858	-0.350	-0.350	0.000	0.000	0.000	0.000
81	B	245	PHE	0	-0.008	0.004	24.151	0.343	0.343	0.000	0.000	0.000	0.000
82	B	246	LEU	0	0.009	0.023	25.071	-0.435	-0.435	0.000	0.000	0.000	0.000
83	B	247	GLN	0	-0.045	-0.035	21.881	0.197	0.197	0.000	0.000	0.000	0.000
84	B	248	PHE	0	0.011	0.005	22.696	-0.500	-0.500	0.000	0.000	0.000	0.000
85	B	249	PHE	0	0.034	0.013	22.034	0.572	0.572	0.000	0.000	0.000	0.000
86	B	250	LEU	0	-0.046	-0.026	21.196	-0.515	-0.515	0.000	0.000	0.000	0.000
87	B	251	ALA	0	0.022	0.008	21.569	0.520	0.520	0.000	0.000	0.000	0.000
88	B	252	PRO	0	0.041	0.027	19.247	-0.082	-0.082	0.000	0.000	0.000	0.000
89	B	253	LYS	1	0.907	0.941	21.362	-13.046	-13.046	0.000	0.000	0.000	0.000
90	B	254	PHE	0	0.025	0.002	22.268	0.371	0.371	0.000	0.000	0.000	0.000
91	B	255	ASN	0	-0.024	0.009	22.498	0.198	0.198	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:165:GLU)