FMO DATABASE

FMODB ID: G6QY1

Calculation Name: 5LSL-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5LSL

Chain ID: E

ChEMBL ID:

UniProt ID: Q02554

Base Structure: X-ray

Registration Date: 2023-06-21

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	62
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-339086.875792
FMO2-HF: Nuclear repulsion	314430.123632
FMO2-HF: Total energy	-24656.752159
FMO2-MP2: Total energy	-24726.910263

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(E:289:SER)

Summations of interaction energy for fragment #1(E:289: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.
-4.69	-2.897	-0.024	-0.829	-0.941	0

Interaction energy analysis for fragmet #1(E:289:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / 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

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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].
3	E	291	PRO	0	0.047	0.032	3.816	0.356	1.939	-0.027	-0.795	-0.762
4	E	292	GLY	0	-0.002	0.004	6.669	0.251	0.251	0.000	0.000	0.000
5	E	293	ARG	1	0.911	0.961	3.604	-5.754	-5.544	0.003	-0.034	-0.179
6	E	294	ILE	0	-0.010	0.005	5.324	0.093	0.093	0.000	0.000	0.000
7	E	295	SER	0	0.012	0.007	5.168	-0.329	-0.329	0.000	0.000	0.000
8	E	296	GLN	0	0.070	-0.006	6.752	-0.609	-0.609	0.000	0.000	0.000
9	E	297	GLU	-1	-0.936	-0.952	8.090	0.945	0.945	0.000	0.000	0.000
10	E	298	LEU	0	0.016	0.006	6.164	-0.313	-0.313	0.000	0.000	0.000
11	E	299	ARG	1	0.827	0.909	8.937	-1.533	-1.533	0.000	0.000	0.000
12	E	300	ALA	0	0.024	0.019	11.708	-0.193	-0.193	0.000	0.000	0.000
13	E	301	ILE	0	-0.027	-0.010	10.225	-0.130	-0.130	0.000	0.000	0.000
14	E	302	MET	0	-0.079	-0.040	11.039	-0.081	-0.081	0.000	0.000	0.000
15	E	303	ASN	0	-0.005	0.016	13.926	-0.027	-0.027	0.000	0.000	0.000
16	E	304	LEU	0	-0.065	-0.027	12.015	-0.064	-0.064	0.000	0.000	0.000
17	E	305	PRO	0	0.042	0.012	14.062	0.157	0.157	0.000	0.000	0.000
18	E	306	GLU	-1	-0.857	-0.933	13.039	1.111	1.111	0.000	0.000	0.000
19	E	307	GLY	0	-0.027	-0.008	15.048	-0.082	-0.082	0.000	0.000	0.000
20	E	308	GLN	0	0.001	0.016	16.133	-0.063	-0.063	0.000	0.000	0.000
21	E	309	LEU	0	-0.022	-0.027	15.380	0.051	0.051	0.000	0.000	0.000
22	E	310	PRO	0	0.027	0.017	12.098	-0.005	-0.005	0.000	0.000	0.000
23	E	311	PRO	0	0.044	0.016	14.008	-0.052	-0.052	0.000	0.000	0.000
24	E	312	TRP	0	0.002	-0.013	9.844	-0.032	-0.032	0.000	0.000	0.000
25	E	313	CYS	0	-0.019	0.004	16.400	-0.038	-0.038	0.000	0.000	0.000
26	E	314	MET	0	0.042	0.004	17.943	-0.015	-0.015	0.000	0.000	0.000
27	E	315	LYS	1	1.018	1.006	19.045	0.133	0.133	0.000	0.000	0.000
28	E	316	MET	0	-0.007	0.013	12.908	-0.005	-0.005	0.000	0.000	0.000
29	E	317	LYS	1	0.895	0.948	18.992	-0.031	-0.031	0.000	0.000	0.000
30	E	318	ASP	-1	-0.922	-0.944	22.190	-0.084	-0.084	0.000	0.000	0.000
31	E	319	ILE	0	-0.073	-0.039	20.824	-0.006	-0.006	0.000	0.000	0.000
32	E	320	GLY	0	0.016	0.022	20.967	-0.013	-0.013	0.000	0.000	0.000
33	E	321	LEU	0	-0.039	-0.030	16.627	-0.011	-0.011	0.000	0.000	0.000
34	E	322	PRO	0	-0.022	-0.023	12.589	-0.019	-0.019	0.000	0.000	0.000
35	E	323	THR	0	0.070	0.025	15.308	-0.020	-0.020	0.000	0.000	0.000
36	E	324	GLY	0	0.019	0.025	14.288	0.023	0.023	0.000	0.000	0.000
37	E	325	TYR	0	-0.089	-0.057	7.636	-0.218	-0.218	0.000	0.000	0.000
38	E	326	PRO	0	0.080	0.045	14.104	0.064	0.064	0.000	0.000	0.000
39	E	327	ASP	-1	-0.872	-0.930	16.265	-0.222	-0.222	0.000	0.000	0.000
40	E	328	LEU	0	-0.079	-0.044	11.148	0.044	0.044	0.000	0.000	0.000
41	E	329	LYS	1	0.905	0.969	14.508	0.139	0.139	0.000	0.000	0.000
42	E	330	ILE	0	0.025	-0.004	13.650	0.034	0.034	0.000	0.000	0.000
43	E	331	ALA	0	0.000	-0.001	15.707	-0.015	-0.015	0.000	0.000	0.000
44	E	332	GLY	0	0.016	0.000	17.743	-0.001	-0.001	0.000	0.000	0.000
45	E	333	LEU	0	-0.082	-0.036	17.939	-0.019	-0.019	0.000	0.000	0.000
46	E	334	ASN	0	0.027	0.013	18.391	0.024	0.024	0.000	0.000	0.000
47	E	335	TRP	0	0.012	0.008	13.927	-0.002	-0.002	0.000	0.000	0.000
48	E	336	ASP	-1	-0.777	-0.858	19.981	0.164	0.164	0.000	0.000	0.000
49	E	337	ILE	0	0.053	0.006	19.648	0.026	0.026	0.000	0.000	0.000
50	E	338	THR	0	-0.053	-0.049	20.113	0.044	0.044	0.000	0.000	0.000
51	E	339	ASN	0	-0.091	-0.042	16.608	0.060	0.060	0.000	0.000	0.000
52	E	340	LEU	0	-0.080	-0.025	15.003	0.064	0.064	0.000	0.000	0.000
53	E	341	LYS	1	0.963	0.978	15.079	-0.464	-0.464	0.000	0.000	0.000
54	E	342	GLY	0	0.057	0.042	13.981	0.088	0.088	0.000	0.000	0.000
55	E	343	ASP	-1	-0.840	-0.934	8.949	2.130	2.130	0.000	0.000	0.000
56	E	344	VAL	0	-0.057	-0.029	9.266	0.184	0.184	0.000	0.000	0.000
57	E	345	TYR	0	0.036	0.004	8.882	-0.160	-0.160	0.000	0.000	0.000
58	E	346	GLY	0	0.001	-0.017	11.144	-0.134	-0.134	0.000	0.000	0.000
59	E	347	LYS	1	0.920	0.960	10.871	-0.189	-0.189	0.000	0.000	0.000
60	E	348	ILE	0	0.021	0.022	10.577	-0.052	-0.052	0.000	0.000	0.000
61	E	349	ILE	0	-0.070	-0.038	13.176	0.087	0.087	0.000	0.000	0.000
62	E	350	PRO	0	0.038	0.036	15.886	0.023	0.023	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:289:SER)