FMO DATABASE

FMODB ID: G5JQ1

Calculation Name: 4M78-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M78

Chain ID: E

ChEMBL ID:

UniProt ID: P38203

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	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	79
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-499490.672627
FMO2-HF: Nuclear repulsion	468326.562732
FMO2-HF: Total energy	-31164.109895
FMO2-MP2: Total energy	-31255.584414

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:6:ILE)

Summations of interaction energy for fragment #1(E:6:ILE)

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.
-5.645	-0.62	0.236	-2.199	-3.061	0

Interaction energy analysis for fragmet #1(E:6:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : 0.001

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	E	8	PRO	0	0.025	-0.001	3.754	-1.312	1.368	-0.030	-1.199	-1.450	0.007
4	E	9	LEU	0	0.052	0.016	5.913	0.432	0.432	0.000	0.000	0.000	0.000
5	E	10	GLU	-1	-0.843	-0.913	3.172	-3.571	-1.908	0.107	-0.849	-0.921	-0.006
6	E	11	VAL	0	-0.060	-0.038	3.007	-0.156	0.526	0.159	-0.151	-0.690	-0.001
7	E	12	ILE	0	-0.017	-0.006	5.710	0.328	0.328	0.000	0.000	0.000	0.000
8	E	13	ASP	-1	-0.874	-0.952	9.045	-0.199	-0.199	0.000	0.000	0.000	0.000
9	E	14	LYS	1	0.909	0.963	6.489	-0.137	-0.137	0.000	0.000	0.000	0.000
10	E	15	THR	0	-0.064	-0.040	9.468	0.114	0.114	0.000	0.000	0.000	0.000
11	E	16	ILE	0	0.015	0.015	11.153	0.031	0.031	0.000	0.000	0.000	0.000
12	E	17	ASN	0	-0.077	-0.041	14.341	0.038	0.038	0.000	0.000	0.000	0.000
13	E	18	GLN	0	-0.055	-0.011	11.530	0.057	0.057	0.000	0.000	0.000	0.000
14	E	19	LYS	1	0.829	0.924	15.986	0.067	0.067	0.000	0.000	0.000	0.000
15	E	20	VAL	0	0.000	0.002	13.091	-0.012	-0.012	0.000	0.000	0.000	0.000
16	E	21	LEU	0	0.008	0.014	15.165	0.013	0.013	0.000	0.000	0.000	0.000
17	E	22	ILE	0	-0.025	-0.010	15.198	-0.048	-0.048	0.000	0.000	0.000	0.000
18	E	23	VAL	0	0.042	0.017	16.796	0.033	0.033	0.000	0.000	0.000	0.000
19	E	24	LEU	0	0.021	0.006	18.288	-0.039	-0.039	0.000	0.000	0.000	0.000
20	E	25	GLN	0	0.029	0.012	20.787	0.014	0.014	0.000	0.000	0.000	0.000
21	E	26	SER	0	-0.036	-0.008	22.373	0.016	0.016	0.000	0.000	0.000	0.000
22	E	27	ASN	0	0.013	0.009	23.724	-0.016	-0.016	0.000	0.000	0.000	0.000
23	E	28	ARG	1	0.898	0.951	24.521	0.158	0.158	0.000	0.000	0.000	0.000
24	E	29	GLU	-1	-0.882	-0.942	20.547	-0.180	-0.180	0.000	0.000	0.000	0.000
25	E	30	PHE	0	-0.012	-0.028	20.651	0.020	0.020	0.000	0.000	0.000	0.000
26	E	31	GLU	-1	-0.831	-0.885	19.329	-0.107	-0.107	0.000	0.000	0.000	0.000
27	E	32	GLY	0	0.059	0.013	19.329	0.011	0.011	0.000	0.000	0.000	0.000
28	E	33	THR	0	-0.017	-0.010	18.577	-0.005	-0.005	0.000	0.000	0.000	0.000
29	E	34	LEU	0	-0.020	0.013	13.186	-0.001	-0.001	0.000	0.000	0.000	0.000
30	E	35	VAL	0	0.012	0.003	17.108	0.021	0.021	0.000	0.000	0.000	0.000
31	E	36	GLY	0	-0.018	-0.017	17.227	0.013	0.013	0.000	0.000	0.000	0.000
32	E	37	PHE	0	-0.011	-0.012	11.151	-0.010	-0.010	0.000	0.000	0.000	0.000
33	E	38	ASP	-1	-0.748	-0.869	16.793	-0.354	-0.354	0.000	0.000	0.000	0.000
34	E	39	ASP	-1	-0.897	-0.948	15.327	-0.584	-0.584	0.000	0.000	0.000	0.000
35	E	40	PHE	0	-0.130	-0.066	15.956	-0.056	-0.056	0.000	0.000	0.000	0.000
36	E	41	VAL	0	-0.020	-0.005	13.557	0.000	0.000	0.000	0.000	0.000	0.000
37	E	42	ASN	0	-0.049	-0.031	16.512	0.042	0.042	0.000	0.000	0.000	0.000
38	E	43	VAL	0	0.006	0.014	16.113	-0.008	-0.008	0.000	0.000	0.000	0.000
39	E	44	ILE	0	-0.064	-0.027	18.841	0.035	0.035	0.000	0.000	0.000	0.000
40	E	45	LEU	0	-0.002	0.010	18.707	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	46	GLU	-1	-0.906	-0.975	21.365	-0.086	-0.086	0.000	0.000	0.000	0.000
42	E	47	ASP	-1	-0.880	-0.940	23.376	-0.075	-0.075	0.000	0.000	0.000	0.000
43	E	48	ALA	0	-0.018	-0.001	23.617	0.001	0.001	0.000	0.000	0.000	0.000
44	E	49	VAL	0	-0.018	-0.029	23.928	0.010	0.010	0.000	0.000	0.000	0.000
45	E	50	GLU	-1	-0.841	-0.899	24.397	-0.141	-0.141	0.000	0.000	0.000	0.000
46	E	51	TRP	0	0.007	-0.017	24.124	0.020	0.020	0.000	0.000	0.000	0.000
47	E	52	LEU	0	-0.017	-0.012	26.593	-0.013	-0.013	0.000	0.000	0.000	0.000
48	E	53	ILE	0	-0.020	-0.028	23.561	0.011	0.011	0.000	0.000	0.000	0.000
49	E	54	ASP	-1	-0.835	-0.941	26.753	-0.109	-0.109	0.000	0.000	0.000	0.000
50	E	55	PRO	0	-0.033	0.024	28.483	0.007	0.007	0.000	0.000	0.000	0.000
51	E	56	GLU	-1	-0.893	-0.952	31.371	-0.063	-0.063	0.000	0.000	0.000	0.000
52	E	57	ASP	-1	-0.922	-0.964	32.698	-0.047	-0.047	0.000	0.000	0.000	0.000
53	E	58	GLU	-1	-0.975	-0.977	30.022	-0.053	-0.053	0.000	0.000	0.000	0.000
54	E	59	SER	0	-0.092	-0.059	28.940	-0.001	-0.001	0.000	0.000	0.000	0.000
55	E	60	ARG	1	0.792	0.905	30.025	0.074	0.074	0.000	0.000	0.000	0.000
56	E	61	ASN	0	0.026	-0.009	25.776	-0.007	-0.007	0.000	0.000	0.000	0.000
57	E	62	GLU	-1	-0.918	-0.939	29.740	-0.077	-0.077	0.000	0.000	0.000	0.000
58	E	63	LYS	1	0.916	0.964	29.038	0.054	0.054	0.000	0.000	0.000	0.000
59	E	64	VAL	0	-0.007	0.011	29.852	0.006	0.006	0.000	0.000	0.000	0.000
60	E	65	MET	0	-0.032	-0.037	30.018	0.003	0.003	0.000	0.000	0.000	0.000
61	E	66	GLN	0	-0.025	-0.006	28.242	-0.002	-0.002	0.000	0.000	0.000	0.000
62	E	67	HIS	1	0.799	0.894	27.268	0.121	0.121	0.000	0.000	0.000	0.000
63	E	68	HIS	0	0.032	0.016	28.988	0.003	0.003	0.000	0.000	0.000	0.000
64	E	69	GLY	0	0.000	0.005	28.521	0.001	0.001	0.000	0.000	0.000	0.000
65	E	70	ARG	1	0.933	0.967	24.621	0.114	0.114	0.000	0.000	0.000	0.000
66	E	71	MET	0	-0.050	-0.013	23.477	0.011	0.011	0.000	0.000	0.000	0.000
67	E	72	LEU	0	0.014	0.006	23.100	-0.012	-0.012	0.000	0.000	0.000	0.000
68	E	73	LEU	0	-0.016	0.004	20.074	0.012	0.012	0.000	0.000	0.000	0.000
69	E	74	SER	0	-0.016	-0.019	21.657	-0.026	-0.026	0.000	0.000	0.000	0.000
70	E	75	GLY	0	0.122	0.040	19.710	0.000	0.000	0.000	0.000	0.000	0.000
71	E	76	ASN	0	-0.086	-0.039	19.790	-0.031	-0.031	0.000	0.000	0.000	0.000
72	E	77	ASN	0	-0.058	-0.027	22.065	0.007	0.007	0.000	0.000	0.000	0.000
73	E	78	ILE	0	-0.027	-0.002	15.931	0.017	0.017	0.000	0.000	0.000	0.000
74	E	79	ALA	0	-0.047	-0.012	16.932	-0.027	-0.027	0.000	0.000	0.000	0.000
75	E	80	ILE	0	-0.032	-0.021	12.509	-0.076	-0.076	0.000	0.000	0.000	0.000
76	E	81	LEU	0	0.005	0.005	10.962	0.045	0.045	0.000	0.000	0.000	0.000
77	E	82	VAL	0	0.018	-0.006	10.818	-0.048	-0.048	0.000	0.000	0.000	0.000
78	E	83	PRO	0	-0.020	-0.001	8.188	0.040	0.040	0.000	0.000	0.000	0.000
79	E	84	GLY	0	-0.026	-0.017	11.540	0.046	0.046	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:6:ILE)