FMO DATABASE

FMODB ID: 22ZJR

Calculation Name: 1GO4-F-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO4

Chain ID: F

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

Total energy (hartree)

FMO2-HF: Electronic energy	-423947.914335
FMO2-HF: Nuclear repulsion	387046.033204
FMO2-HF: Total energy	-36901.881131
FMO2-MP2: Total energy	-37007.50449

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(F:493:PHE)

Summations of interaction energy for fragment #1(F: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.
-7.573	-1.935	2.56	-2.88	-5.32	0.017

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.000

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	F	495	ARG	1	0.830	0.904	2.689	-5.338	-0.138	2.532	-2.779	-4.954	0.016
4	F	496	GLU	-1	-0.824	-0.932	4.054	-1.054	-0.616	0.028	-0.101	-0.366	0.001
5	F	497	GLU	-1	-0.973	-0.963	6.898	-1.730	-1.730	0.000	0.000	0.000	0.000
6	F	498	ALA	0	0.031	-0.009	6.611	0.106	0.106	0.000	0.000	0.000	0.000
7	F	499	ASP	-1	-0.860	-0.922	8.231	0.214	0.214	0.000	0.000	0.000	0.000
8	F	500	THR	0	0.027	0.005	10.184	0.043	0.043	0.000	0.000	0.000	0.000
9	F	501	LEU	0	-0.004	0.004	11.028	0.055	0.055	0.000	0.000	0.000	0.000
10	F	502	ARG	1	0.881	0.963	10.182	0.151	0.151	0.000	0.000	0.000	0.000
11	F	503	LEU	0	-0.005	0.008	13.865	0.022	0.022	0.000	0.000	0.000	0.000
12	F	504	LYS	1	1.016	1.003	16.232	0.300	0.300	0.000	0.000	0.000	0.000
13	F	505	VAL	0	-0.058	-0.036	15.858	0.015	0.015	0.000	0.000	0.000	0.000
14	F	506	GLU	-1	-0.907	-0.952	18.173	-0.104	-0.104	0.000	0.000	0.000	0.000
15	F	507	GLU	-1	-0.932	-0.960	20.079	-0.208	-0.208	0.000	0.000	0.000	0.000
16	F	508	LEU	0	0.000	0.003	21.322	0.014	0.014	0.000	0.000	0.000	0.000
17	F	509	GLU	-1	-0.972	-0.970	20.959	-0.080	-0.080	0.000	0.000	0.000	0.000
18	F	510	GLY	0	0.026	0.013	24.067	0.012	0.012	0.000	0.000	0.000	0.000
19	F	511	GLU	-1	-0.961	-0.993	25.932	-0.127	-0.127	0.000	0.000	0.000	0.000
20	F	512	ARG	1	0.818	0.884	26.079	0.079	0.079	0.000	0.000	0.000	0.000
21	F	513	SER	0	-0.035	-0.003	28.158	0.008	0.008	0.000	0.000	0.000	0.000
22	F	514	ARG	1	0.884	0.922	29.919	0.082	0.082	0.000	0.000	0.000	0.000
23	F	515	LEU	0	0.019	0.000	30.700	0.004	0.004	0.000	0.000	0.000	0.000
24	F	516	GLU	-1	-0.851	-0.899	30.811	-0.053	-0.053	0.000	0.000	0.000	0.000
25	F	517	GLU	-1	-0.846	-0.919	34.167	-0.039	-0.039	0.000	0.000	0.000	0.000
26	F	518	GLU	-1	-0.871	-0.929	35.615	-0.068	-0.068	0.000	0.000	0.000	0.000
27	F	519	LYS	1	0.807	0.887	36.626	0.051	0.051	0.000	0.000	0.000	0.000
28	F	520	ARG	1	0.842	0.908	33.834	0.049	0.049	0.000	0.000	0.000	0.000
29	F	521	MET	0	-0.032	-0.008	39.286	0.004	0.004	0.000	0.000	0.000	0.000
30	F	522	LEU	0	0.008	0.001	41.114	0.002	0.002	0.000	0.000	0.000	0.000
31	F	523	GLU	-1	-0.808	-0.892	40.546	-0.041	-0.041	0.000	0.000	0.000	0.000
32	F	524	ALA	0	0.015	0.021	44.277	0.002	0.002	0.000	0.000	0.000	0.000
33	F	525	GLN	0	-0.064	-0.034	46.203	0.001	0.001	0.000	0.000	0.000	0.000
34	F	526	LEU	0	-0.032	-0.022	45.612	0.002	0.002	0.000	0.000	0.000	0.000
35	F	527	GLU	-1	-0.859	-0.929	47.992	-0.025	-0.025	0.000	0.000	0.000	0.000
36	F	528	ARG	1	0.893	0.948	49.775	0.027	0.027	0.000	0.000	0.000	0.000
37	F	529	ARG	1	0.823	0.876	51.398	0.035	0.035	0.000	0.000	0.000	0.000
38	F	530	ALA	0	0.027	0.021	52.350	0.001	0.001	0.000	0.000	0.000	0.000
39	F	531	LEU	0	-0.010	-0.004	52.823	0.001	0.001	0.000	0.000	0.000	0.000
40	F	532	GLN	0	-0.097	-0.048	55.765	0.000	0.000	0.000	0.000	0.000	0.000
41	F	533	GLY	0	-0.013	0.003	57.622	0.001	0.001	0.000	0.000	0.000	0.000
42	F	534	ASP	-1	-0.874	-0.908	54.273	-0.031	-0.031	0.000	0.000	0.000	0.000
43	F	535	TYR	0	-0.054	-0.028	56.587	0.001	0.001	0.000	0.000	0.000	0.000
44	F	536	ASP	-1	-0.795	-0.863	55.074	-0.034	-0.034	0.000	0.000	0.000	0.000
45	F	537	GLN	0	0.000	-0.035	57.119	0.000	0.000	0.000	0.000	0.000	0.000
46	F	538	SER	0	-0.087	-0.049	57.331	0.001	0.001	0.000	0.000	0.000	0.000
47	F	539	ARG	1	0.939	0.971	52.656	0.035	0.035	0.000	0.000	0.000	0.000
48	F	540	THR	0	-0.063	-0.028	59.608	0.001	0.001	0.000	0.000	0.000	0.000
49	F	541	LYS	1	0.986	1.001	61.652	0.021	0.021	0.000	0.000	0.000	0.000
50	F	542	VAL	0	0.039	0.019	64.615	0.000	0.000	0.000	0.000	0.000	0.000
51	F	543	LEU	0	-0.035	-0.012	66.942	0.000	0.000	0.000	0.000	0.000	0.000
52	F	544	HIS	0	0.015	-0.002	70.315	0.000	0.000	0.000	0.000	0.000	0.000
53	F	545	MET	0	0.030	0.019	73.025	0.000	0.000	0.000	0.000	0.000	0.000
54	F	546	SER	0	0.026	0.009	76.711	0.000	0.000	0.000	0.000	0.000	0.000
55	F	547	LEU	0	-0.008	0.010	78.934	0.000	0.000	0.000	0.000	0.000	0.000
56	F	548	ASN	0	0.016	0.000	76.783	0.000	0.000	0.000	0.000	0.000	0.000
57	F	549	PRO	0	0.084	0.017	77.361	0.000	0.000	0.000	0.000	0.000	0.000
58	F	550	THR	0	0.037	0.029	75.092	0.000	0.000	0.000	0.000	0.000	0.000
59	F	551	SER	0	-0.018	-0.013	78.323	0.000	0.000	0.000	0.000	0.000	0.000
60	F	552	VAL	0	-0.005	0.001	80.330	0.000	0.000	0.000	0.000	0.000	0.000
61	F	553	ALA	0	0.033	0.014	81.014	0.000	0.000	0.000	0.000	0.000	0.000
62	F	554	ARG	1	0.933	0.960	78.802	0.014	0.014	0.000	0.000	0.000	0.000
63	F	555	GLN	0	0.002	0.003	82.506	0.000	0.000	0.000	0.000	0.000	0.000
64	F	556	ARG	1	1.003	0.996	85.568	0.010	0.010	0.000	0.000	0.000	0.000
65	F	557	LEU	0	0.025	0.033	82.637	0.000	0.000	0.000	0.000	0.000	0.000
66	F	558	ARG	1	0.848	0.909	82.418	0.013	0.013	0.000	0.000	0.000	0.000
67	F	559	GLU	-1	-0.866	-0.925	87.713	-0.011	-0.011	0.000	0.000	0.000	0.000
68	F	560	ASP	-1	-0.875	-0.931	89.425	-0.010	-0.010	0.000	0.000	0.000	0.000
69	F	561	HIS	0	-0.055	-0.032	89.129	0.000	0.000	0.000	0.000	0.000	0.000
70	F	562	SER	0	-0.027	-0.031	91.170	0.000	0.000	0.000	0.000	0.000	0.000
71	F	563	GLN	0	0.001	0.011	93.405	0.000	0.000	0.000	0.000	0.000	0.000
72	F	564	LEU	0	0.002	0.011	93.720	0.000	0.000	0.000	0.000	0.000	0.000
73	F	565	GLN	0	0.015	-0.008	92.495	0.000	0.000	0.000	0.000	0.000	0.000
74	F	566	ALA	0	0.007	0.012	96.312	0.000	0.000	0.000	0.000	0.000	0.000
75	F	567	GLU	-1	-0.787	-0.867	99.109	-0.008	-0.008	0.000	0.000	0.000	0.000
76	F	568	CYS	0	-0.064	-0.026	98.124	0.000	0.000	0.000	0.000	0.000	0.000
77	F	569	GLU	-1	-0.966	-0.985	100.092	-0.010	-0.010	0.000	0.000	0.000	0.000
78	F	570	ARG	1	0.832	0.883	102.037	0.009	0.009	0.000	0.000	0.000	0.000
79	F	571	LEU	0	-0.020	-0.012	103.741	0.000	0.000	0.000	0.000	0.000	0.000
80	F	572	ARG	1	0.947	0.972	101.464	0.010	0.010	0.000	0.000	0.000	0.000
81	F	573	GLY	0	0.007	0.010	105.725	0.000	0.000	0.000	0.000	0.000	0.000
82	F	574	LEU	0	-0.025	-0.011	108.398	0.000	0.000	0.000	0.000	0.000	0.000
83	F	575	LEU	0	0.008	-0.001	107.054	0.000	0.000	0.000	0.000	0.000	0.000
84	F	576	ARG	1	0.930	0.983	109.032	0.009	0.009	0.000	0.000	0.000	0.000
85	F	577	ALA	0	-0.039	-0.023	111.470	0.000	0.000	0.000	0.000	0.000	0.000
86	F	578	MET	0	-0.034	-0.010	113.985	0.000	0.000	0.000	0.000	0.000	0.000
87	F	579	GLU	-1	-1.009	-1.001	115.285	-0.007	-0.007	0.000	0.000	0.000	0.000

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