FMO DATABASE

FMODB ID: LNRG9

Calculation Name: 4OLP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OLP

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-23

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	93
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-654935.797795
FMO2-HF: Nuclear repulsion	617818.533606
FMO2-HF: Total energy	-37117.264188
FMO2-MP2: Total energy	-37222.627678

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:2:LYS)

Summations of interaction energy for fragment #1(A:2: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.
-43.811	-39.215	0.779	-2.276	-3.098	-0.014

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.972 / q_NPA : 0.976

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	4	ARG	1	0.894	0.936	2.981	32.373	35.598	0.204	-1.720	-1.708	-0.011
4	A	5	ILE	0	0.052	0.030	5.623	2.426	2.426	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.055	-0.015	9.389	-1.004	-1.004	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.029	0.001	12.073	1.236	1.236	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.032	0.022	15.106	-0.100	-0.100	0.000	0.000	0.000	0.000
8	A	9	PRO	0	-0.029	0.004	16.147	-0.030	-0.030	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.054	0.011	17.657	1.130	1.130	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.069	0.013	19.913	-0.299	-0.299	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.930	-0.951	20.230	-13.761	-13.761	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.010	0.000	14.959	-0.145	-0.145	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.056	0.024	16.857	-0.472	-0.472	0.000	0.000	0.000	0.000
14	A	15	ALA	0	-0.030	-0.005	18.947	0.163	0.163	0.000	0.000	0.000	0.000
15	A	16	MET	0	-0.074	-0.049	14.958	0.256	0.256	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.019	0.015	12.169	-0.143	-0.143	0.000	0.000	0.000	0.000
17	A	18	LYS	1	0.857	0.913	15.780	12.937	12.937	0.000	0.000	0.000	0.000
18	A	19	ARG	1	0.910	0.961	18.527	13.851	13.851	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.901	0.952	12.888	17.811	17.811	0.000	0.000	0.000	0.000
20	A	21	MET	0	-0.007	0.035	16.021	-0.371	-0.371	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.048	0.029	17.557	0.512	0.512	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.017	0.007	20.729	-0.257	-0.257	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.861	-0.932	23.374	-10.859	-10.859	0.000	0.000	0.000	0.000
24	A	25	SER	0	-0.012	-0.003	18.923	0.283	0.283	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.851	0.904	20.919	12.005	12.005	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.022	-0.021	22.163	-0.147	-0.147	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.881	0.945	23.082	11.574	11.574	0.000	0.000	0.000	0.000
28	A	29	LEU	0	0.021	0.021	19.807	-0.246	-0.246	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.860	-0.909	23.331	-11.298	-11.298	0.000	0.000	0.000	0.000
30	A	31	MET	0	-0.048	-0.036	21.526	-0.490	-0.490	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.012	0.018	23.359	0.641	0.641	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.817	0.887	24.448	11.226	11.226	0.000	0.000	0.000	0.000
33	A	34	ILE	0	-0.029	-0.009	21.380	0.177	0.177	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.802	-0.896	19.570	-14.232	-14.232	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.032	0.020	14.579	-0.601	-0.601	0.000	0.000	0.000	0.000
36	A	37	ILE	0	-0.022	-0.018	12.719	0.851	0.851	0.000	0.000	0.000	0.000
37	A	38	GLY	0	0.012	0.010	10.193	-1.837	-1.837	0.000	0.000	0.000	0.000
38	A	39	LEU	0	-0.021	-0.022	7.627	1.780	1.780	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.026	-0.006	4.482	-5.284	-5.152	-0.001	-0.042	-0.089	0.000
40	A	41	MET	0	-0.030	0.017	2.500	2.936	4.087	0.577	-0.508	-1.221	-0.003
41	A	42	LEU	0	0.034	0.017	4.844	-1.142	-1.054	-0.001	-0.006	-0.080	0.000
42	A	43	PRO	0	0.036	0.017	7.899	0.836	0.836	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.037	0.020	10.994	0.080	0.080	0.000	0.000	0.000	0.000
44	A	45	PRO	0	-0.016	0.000	14.065	0.371	0.371	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.825	-0.920	11.174	-18.223	-18.223	0.000	0.000	0.000	0.000
46	A	47	LEU	0	-0.041	-0.014	10.091	-0.052	-0.052	0.000	0.000	0.000	0.000
47	A	48	TYR	0	-0.026	-0.047	12.684	0.473	0.473	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.013	0.025	15.013	0.665	0.665	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.042	0.004	11.405	0.893	0.893	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.033	-0.009	15.011	0.170	0.170	0.000	0.000	0.000	0.000
51	A	52	ASP	-1	-0.813	-0.876	16.670	-11.813	-11.813	0.000	0.000	0.000	0.000
52	A	53	GLN	0	-0.022	-0.015	17.710	1.027	1.027	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.012	-0.002	16.834	0.211	0.211	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.101	-0.064	18.924	0.573	0.573	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.792	0.875	22.083	12.497	12.497	0.000	0.000	0.000	0.000
56	A	57	SER	0	-0.038	-0.011	21.187	0.269	0.269	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.002	0.008	23.243	0.092	0.092	0.000	0.000	0.000	0.000
58	A	59	HIS	0	-0.005	-0.021	22.810	-0.553	-0.553	0.000	0.000	0.000	0.000
59	A	60	VAL	0	-0.001	0.003	17.711	-0.630	-0.630	0.000	0.000	0.000	0.000
60	A	61	ALA	0	0.001	0.010	19.165	0.691	0.691	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.021	-0.011	15.430	-0.863	-0.863	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.038	-0.033	15.219	1.292	1.292	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.749	-0.834	12.598	-17.278	-17.278	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.046	-0.017	10.887	0.816	0.816	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.044	0.021	11.396	-0.870	-0.870	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.005	-0.010	11.395	-0.169	-0.169	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.012	-0.010	11.414	-1.097	-1.097	0.000	0.000	0.000	0.000
68	A	69	CYS	0	-0.040	-0.013	14.110	0.723	0.723	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.031	0.033	13.544	-0.288	-0.288	0.000	0.000	0.000	0.000
70	A	71	GLN	0	-0.030	-0.027	14.003	1.246	1.246	0.000	0.000	0.000	0.000
71	A	72	HIS	0	0.023	0.018	13.060	-0.485	-0.485	0.000	0.000	0.000	0.000
72	A	73	ILE	0	-0.020	-0.011	6.708	0.094	0.094	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.055	-0.045	9.142	-0.033	-0.033	0.000	0.000	0.000	0.000
74	A	75	THR	0	-0.012	-0.022	6.472	-1.551	-1.551	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.017	0.016	8.291	1.913	1.913	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.027	-0.023	9.354	-1.993	-1.993	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.014	-0.006	11.519	1.212	1.212	0.000	0.000	0.000	0.000
78	A	79	PHE	0	0.023	0.009	14.330	-0.811	-0.811	0.000	0.000	0.000	0.000
79	A	80	GLY	0	0.066	0.019	17.113	0.537	0.537	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.823	-0.915	18.867	-14.027	-14.027	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.005	-0.002	16.473	-0.769	-0.769	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.022	0.003	17.011	-1.035	-1.035	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.101	0.046	17.675	-0.758	-0.758	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.028	0.000	13.093	-0.730	-0.730	0.000	0.000	0.000	0.000
85	A	86	ASN	0	-0.026	-0.032	12.961	-3.051	-3.051	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.939	-0.966	13.697	-16.342	-16.342	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.048	0.028	14.412	-0.393	-0.393	0.000	0.000	0.000	0.000
88	A	89	MET	0	-0.065	-0.033	7.443	-0.481	-0.481	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.872	0.947	9.419	16.830	16.830	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.048	0.014	11.956	-0.184	-0.184	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.030	-0.019	8.734	0.307	0.307	0.000	0.000	0.000	0.000
92	A	93	GLU	-1	-0.939	-0.948	6.617	-35.871	-35.871	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.978	-0.970	9.771	-18.729	-18.729	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)