FMO DATABASE

FMODB ID: Q19YY

Calculation Name: 1GO4-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO4

Chain ID: E

ChEMBL ID:

UniProt ID: Q9Y6D9

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	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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-413881.865995
FMO2-HF: Nuclear repulsion	376979.557227
FMO2-HF: Total energy	-36902.308767
FMO2-MP2: Total energy	-37007.825876

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:493:PHE)

Summations of interaction energy for fragment #1(E:493:PHE)

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.
-15.169	-4.246	7.221	-5.826	-12.318	0.018

Interaction energy analysis for fragmet #1(E:493:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.072 / q_NPA : 0.023

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	495	ARG	1	0.804	0.912	2.739	-5.212	1.075	3.260	-3.478	-6.069	0.017
4	E	496	GLU	-1	-0.793	-0.891	2.442	-6.758	-4.186	3.904	-1.721	-4.755	0.002
5	E	497	GLU	-1	-0.872	-0.922	2.949	-4.620	-2.733	0.058	-0.605	-1.340	-0.001
6	E	498	ALA	0	0.008	0.011	4.609	0.734	0.911	-0.001	-0.022	-0.154	0.000
7	E	499	ASP	-1	-0.813	-0.903	7.438	-0.502	-0.502	0.000	0.000	0.000	0.000
8	E	500	THR	0	-0.041	-0.036	6.521	0.197	0.197	0.000	0.000	0.000	0.000
9	E	501	LEU	0	-0.021	-0.010	8.170	0.245	0.245	0.000	0.000	0.000	0.000
10	E	502	ARG	1	0.808	0.888	10.441	0.750	0.750	0.000	0.000	0.000	0.000
11	E	503	LEU	0	0.035	0.025	11.927	0.077	0.077	0.000	0.000	0.000	0.000
12	E	504	LYS	1	0.999	1.007	12.477	0.502	0.502	0.000	0.000	0.000	0.000
13	E	505	VAL	0	-0.043	-0.028	14.272	0.062	0.062	0.000	0.000	0.000	0.000
14	E	506	GLU	-1	-0.955	-0.968	16.351	-0.294	-0.294	0.000	0.000	0.000	0.000
15	E	507	GLU	-1	-0.948	-0.982	16.118	-0.304	-0.304	0.000	0.000	0.000	0.000
16	E	508	LEU	0	-0.020	-0.014	16.769	0.032	0.032	0.000	0.000	0.000	0.000
17	E	509	GLU	-1	-0.869	-0.918	20.142	-0.196	-0.196	0.000	0.000	0.000	0.000
18	E	510	GLY	0	0.005	0.004	22.077	0.024	0.024	0.000	0.000	0.000	0.000
19	E	511	GLU	-1	-0.991	-0.996	22.148	-0.166	-0.166	0.000	0.000	0.000	0.000
20	E	512	ARG	1	0.724	0.833	24.069	0.191	0.191	0.000	0.000	0.000	0.000
21	E	513	SER	0	0.027	0.003	25.911	0.015	0.015	0.000	0.000	0.000	0.000
22	E	514	ARG	1	0.920	0.976	26.469	0.156	0.156	0.000	0.000	0.000	0.000
23	E	515	LEU	0	0.045	0.023	26.606	0.012	0.012	0.000	0.000	0.000	0.000
24	E	516	GLU	-1	-0.836	-0.905	29.984	-0.128	-0.128	0.000	0.000	0.000	0.000
25	E	517	GLU	-1	-0.918	-0.943	32.262	-0.100	-0.100	0.000	0.000	0.000	0.000
26	E	518	GLU	-1	-0.882	-0.963	31.452	-0.102	-0.102	0.000	0.000	0.000	0.000
27	E	519	LYS	1	0.799	0.884	34.306	0.095	0.095	0.000	0.000	0.000	0.000
28	E	520	ARG	1	0.853	0.922	33.670	0.109	0.109	0.000	0.000	0.000	0.000
29	E	521	MET	0	-0.038	-0.016	38.043	0.004	0.004	0.000	0.000	0.000	0.000
30	E	522	LEU	0	0.009	0.003	37.013	0.006	0.006	0.000	0.000	0.000	0.000
31	E	523	GLU	-1	-0.771	-0.872	38.925	-0.075	-0.075	0.000	0.000	0.000	0.000
32	E	524	ALA	0	0.002	0.010	42.157	0.004	0.004	0.000	0.000	0.000	0.000
33	E	525	GLN	0	-0.102	-0.061	42.035	0.001	0.001	0.000	0.000	0.000	0.000
34	E	526	LEU	0	-0.030	-0.017	42.625	0.003	0.003	0.000	0.000	0.000	0.000
35	E	527	GLU	-1	-0.882	-0.933	46.274	-0.049	-0.049	0.000	0.000	0.000	0.000
36	E	528	ARG	1	0.864	0.940	46.039	0.055	0.055	0.000	0.000	0.000	0.000
37	E	529	ARG	1	0.912	0.959	46.385	0.049	0.049	0.000	0.000	0.000	0.000
38	E	530	ALA	0	0.048	0.017	51.485	0.000	0.000	0.000	0.000	0.000	0.000
39	E	531	LEU	0	-0.054	-0.015	52.013	0.001	0.001	0.000	0.000	0.000	0.000
40	E	532	GLN	0	0.007	-0.017	50.164	-0.001	-0.001	0.000	0.000	0.000	0.000
41	E	533	GLY	0	-0.040	-0.010	53.342	0.000	0.000	0.000	0.000	0.000	0.000
42	E	534	ASP	-1	-0.893	-0.938	51.115	-0.033	-0.033	0.000	0.000	0.000	0.000
43	E	535	TYR	0	-0.072	-0.051	53.467	0.001	0.001	0.000	0.000	0.000	0.000
44	E	536	ASP	-1	-0.734	-0.837	48.262	-0.036	-0.036	0.000	0.000	0.000	0.000
45	E	537	GLN	0	-0.004	-0.014	51.027	0.002	0.002	0.000	0.000	0.000	0.000
46	E	538	SER	0	-0.113	-0.068	47.352	0.001	0.001	0.000	0.000	0.000	0.000
47	E	539	ARG	1	0.869	0.923	46.222	0.039	0.039	0.000	0.000	0.000	0.000
48	E	540	THR	0	-0.006	0.007	50.609	0.000	0.000	0.000	0.000	0.000	0.000
49	E	541	LYS	1	0.941	0.976	54.296	0.021	0.021	0.000	0.000	0.000	0.000
50	E	542	VAL	0	0.040	0.025	57.512	0.000	0.000	0.000	0.000	0.000	0.000
51	E	543	LEU	0	-0.016	-0.014	61.027	0.001	0.001	0.000	0.000	0.000	0.000
52	E	544	HIS	0	-0.002	-0.006	64.115	0.000	0.000	0.000	0.000	0.000	0.000
53	E	545	MET	0	0.035	0.021	67.933	0.000	0.000	0.000	0.000	0.000	0.000
54	E	546	SER	0	0.038	0.013	70.697	0.000	0.000	0.000	0.000	0.000	0.000
55	E	547	LEU	0	-0.016	0.015	72.181	0.000	0.000	0.000	0.000	0.000	0.000
56	E	548	ASN	0	0.027	0.002	72.823	0.000	0.000	0.000	0.000	0.000	0.000
57	E	549	PRO	0	0.071	0.016	76.065	0.000	0.000	0.000	0.000	0.000	0.000
58	E	550	THR	0	0.025	0.028	74.667	0.000	0.000	0.000	0.000	0.000	0.000
59	E	551	SER	0	-0.028	-0.025	75.461	0.000	0.000	0.000	0.000	0.000	0.000
60	E	552	VAL	0	0.011	0.003	77.371	0.000	0.000	0.000	0.000	0.000	0.000
61	E	553	ALA	0	0.014	0.007	80.390	0.000	0.000	0.000	0.000	0.000	0.000
62	E	554	ARG	1	0.933	0.957	73.496	0.015	0.015	0.000	0.000	0.000	0.000
63	E	555	GLN	0	-0.056	-0.017	80.836	0.000	0.000	0.000	0.000	0.000	0.000
64	E	556	ARG	1	1.010	1.002	82.651	0.011	0.011	0.000	0.000	0.000	0.000
65	E	557	LEU	0	0.018	0.025	83.060	0.000	0.000	0.000	0.000	0.000	0.000
66	E	558	ARG	1	0.902	0.937	78.886	0.011	0.011	0.000	0.000	0.000	0.000
67	E	559	GLU	-1	-0.852	-0.901	85.889	-0.009	-0.009	0.000	0.000	0.000	0.000
68	E	560	ASP	-1	-0.879	-0.946	88.769	-0.010	-0.010	0.000	0.000	0.000	0.000
69	E	561	HIS	0	-0.017	-0.014	86.428	0.000	0.000	0.000	0.000	0.000	0.000
70	E	562	SER	0	-0.039	-0.031	88.973	0.000	0.000	0.000	0.000	0.000	0.000
71	E	563	GLN	0	-0.018	-0.005	91.512	0.000	0.000	0.000	0.000	0.000	0.000
72	E	564	LEU	0	0.011	0.005	93.223	0.000	0.000	0.000	0.000	0.000	0.000
73	E	565	GLN	0	-0.010	-0.003	90.665	0.000	0.000	0.000	0.000	0.000	0.000
74	E	566	ALA	0	0.013	0.005	95.128	0.000	0.000	0.000	0.000	0.000	0.000
75	E	567	GLU	-1	-0.800	-0.889	97.368	-0.007	-0.007	0.000	0.000	0.000	0.000
76	E	568	CYS	0	-0.075	-0.034	97.835	0.000	0.000	0.000	0.000	0.000	0.000
77	E	569	GLU	-1	-0.827	-0.883	98.709	-0.007	-0.007	0.000	0.000	0.000	0.000
78	E	570	ARG	1	0.879	0.912	100.628	0.007	0.007	0.000	0.000	0.000	0.000
79	E	571	LEU	0	-0.004	0.001	103.137	0.000	0.000	0.000	0.000	0.000	0.000
80	E	572	ARG	1	0.828	0.886	101.551	0.007	0.007	0.000	0.000	0.000	0.000
81	E	573	GLY	0	-0.018	-0.005	104.858	0.000	0.000	0.000	0.000	0.000	0.000
82	E	574	LEU	0	-0.023	-0.019	106.412	0.000	0.000	0.000	0.000	0.000	0.000
83	E	575	LEU	0	-0.023	-0.014	106.945	0.000	0.000	0.000	0.000	0.000	0.000
84	E	576	ARG	1	0.869	0.929	108.569	0.006	0.006	0.000	0.000	0.000	0.000
85	E	577	ALA	0	0.003	0.006	110.387	0.000	0.000	0.000	0.000	0.000	0.000
86	E	578	MET	0	-0.028	0.003	112.697	0.000	0.000	0.000	0.000	0.000	0.000
87	E	579	GLU	-1	-0.989	-0.980	113.865	-0.006	-0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:493:PHE)