FMO DATABASE

FMODB ID: 6NN1Z

Calculation Name: 5F5U-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F5U

Chain ID: E

ChEMBL ID:

UniProt ID: G0S6R0

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	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	38
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-156993.715769
FMO2-HF: Nuclear repulsion	140656.252731
FMO2-HF: Total energy	-16337.463038
FMO2-MP2: Total energy	-16386.337618

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:221:VAL)

Summations of interaction energy for fragment #1(E:221:VAL)

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.
-5.706	-0.949	1.87	-2.292	-4.335	-0.008

Interaction energy analysis for fragmet #1(E:221:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.015 / q_NPA : -0.006

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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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	E	223	PRO	0	0.065	0.038	3.015	-3.098	-0.979	0.090	-0.876	-1.333	0.000
4	E	224	GLU	-1	-0.943	-0.977	2.376	-4.797	-2.986	1.757	-1.177	-2.391	-0.008
5	E	225	ALA	0	-0.001	0.005	3.285	0.062	0.718	0.024	-0.227	-0.453	0.000
6	E	226	GLU	-1	-0.923	-0.961	4.728	0.484	0.655	-0.001	-0.012	-0.158	0.000
7	E	227	TYR	0	0.010	-0.002	7.323	0.162	0.162	0.000	0.000	0.000	0.000
8	E	228	ALA	0	-0.017	-0.013	6.806	0.146	0.146	0.000	0.000	0.000	0.000
9	E	229	ALA	0	0.009	0.003	8.528	0.140	0.140	0.000	0.000	0.000	0.000
10	E	230	TRP	0	-0.023	-0.028	10.608	0.079	0.079	0.000	0.000	0.000	0.000
11	E	231	LYS	1	0.947	0.982	10.349	0.493	0.493	0.000	0.000	0.000	0.000
12	E	232	LEU	0	-0.016	0.004	12.566	0.046	0.046	0.000	0.000	0.000	0.000
13	E	233	ARG	1	0.912	0.950	12.603	0.222	0.222	0.000	0.000	0.000	0.000
14	E	234	GLU	-1	-0.790	-0.876	16.421	-0.087	-0.087	0.000	0.000	0.000	0.000
15	E	235	LEU	0	-0.003	0.005	16.618	0.017	0.017	0.000	0.000	0.000	0.000
16	E	236	ARG	1	0.949	0.962	16.390	0.214	0.214	0.000	0.000	0.000	0.000
17	E	237	ARG	1	0.814	0.897	18.108	0.122	0.122	0.000	0.000	0.000	0.000
18	E	238	LEU	0	0.052	0.028	21.063	0.009	0.009	0.000	0.000	0.000	0.000
19	E	239	ARG	1	0.816	0.904	22.510	0.117	0.117	0.000	0.000	0.000	0.000
20	E	240	ARG	1	0.964	0.982	24.334	0.078	0.078	0.000	0.000	0.000	0.000
21	E	241	GLU	-1	-0.965	-0.977	26.460	-0.059	-0.059	0.000	0.000	0.000	0.000
22	E	242	ARG	1	0.858	0.905	27.650	0.080	0.080	0.000	0.000	0.000	0.000
23	E	243	ASP	-1	-0.793	-0.893	27.740	-0.093	-0.093	0.000	0.000	0.000	0.000
24	E	244	ALA	0	-0.024	-0.010	30.070	0.005	0.005	0.000	0.000	0.000	0.000
25	E	245	ILE	0	-0.052	-0.031	31.924	0.005	0.005	0.000	0.000	0.000	0.000
26	E	246	GLU	-1	-0.782	-0.867	31.871	-0.076	-0.076	0.000	0.000	0.000	0.000
27	E	247	ALA	0	-0.045	-0.016	34.151	0.003	0.003	0.000	0.000	0.000	0.000
28	E	248	ARG	1	0.973	0.982	34.496	0.049	0.049	0.000	0.000	0.000	0.000
29	E	249	GLU	-1	-0.934	-0.960	36.962	-0.051	-0.051	0.000	0.000	0.000	0.000
30	E	250	ARG	1	0.859	0.912	35.953	0.054	0.054	0.000	0.000	0.000	0.000
31	E	251	GLU	-1	-0.893	-0.938	38.810	-0.043	-0.043	0.000	0.000	0.000	0.000
32	E	252	LEU	0	-0.010	0.008	41.867	0.002	0.002	0.000	0.000	0.000	0.000
33	E	253	ALA	0	0.050	0.026	42.922	0.002	0.002	0.000	0.000	0.000	0.000
34	E	254	GLU	-1	-0.818	-0.881	43.430	-0.034	-0.034	0.000	0.000	0.000	0.000
35	E	255	LEU	0	-0.038	-0.039	45.398	0.002	0.002	0.000	0.000	0.000	0.000
36	E	256	GLU	-1	-0.951	-0.973	47.722	-0.031	-0.031	0.000	0.000	0.000	0.000
37	E	257	ARG	1	0.779	0.899	47.029	0.036	0.036	0.000	0.000	0.000	0.000
38	E	258	ARG	1	0.805	0.894	46.886	0.034	0.034	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:221:VAL)