FMO DATABASE

FMODB ID: 66JNZ

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	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	-423948.764124
FMO2-HF: Nuclear repulsion	387046.360776
FMO2-HF: Total energy	-36902.403348
FMO2-MP2: Total energy	-37007.935801

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.
-7.638	-1.617	1.352	-2.758	-4.617	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 : 0.019 / q_NPA : 0.005

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	F	495	ARG	1	0.849	0.896	2.899	-5.266	0.378	1.344	-2.669	-4.320	0.017
4	F	496	GLU	-1	-0.816	-0.920	4.611	-1.265	-0.888	0.008	-0.089	-0.297	0.000
5	F	497	GLU	-1	-0.916	-0.920	7.149	-1.432	-1.432	0.000	0.000	0.000	0.000
6	F	498	ALA	0	-0.042	-0.022	6.831	0.072	0.072	0.000	0.000	0.000	0.000
7	F	499	ASP	-1	-0.858	-0.924	7.358	0.097	0.097	0.000	0.000	0.000	0.000
8	F	500	THR	0	0.062	0.022	9.911	0.020	0.020	0.000	0.000	0.000	0.000
9	F	501	LEU	0	-0.016	-0.003	11.366	0.042	0.042	0.000	0.000	0.000	0.000
10	F	502	ARG	1	0.849	0.927	10.103	0.176	0.176	0.000	0.000	0.000	0.000
11	F	503	LEU	0	0.015	0.017	14.146	0.015	0.015	0.000	0.000	0.000	0.000
12	F	504	LYS	1	1.004	1.005	16.614	0.244	0.244	0.000	0.000	0.000	0.000
13	F	505	VAL	0	-0.034	-0.011	16.106	0.012	0.012	0.000	0.000	0.000	0.000
14	F	506	GLU	-1	-0.916	-0.961	17.670	-0.117	-0.117	0.000	0.000	0.000	0.000
15	F	507	GLU	-1	-0.941	-0.972	20.140	-0.190	-0.190	0.000	0.000	0.000	0.000
16	F	508	LEU	0	-0.013	-0.005	21.844	0.011	0.011	0.000	0.000	0.000	0.000
17	F	509	GLU	-1	-0.975	-0.987	21.265	-0.075	-0.075	0.000	0.000	0.000	0.000
18	F	510	GLY	0	0.010	0.011	24.310	0.010	0.010	0.000	0.000	0.000	0.000
19	F	511	GLU	-1	-0.965	-0.990	26.284	-0.111	-0.111	0.000	0.000	0.000	0.000
20	F	512	ARG	1	0.840	0.907	26.006	0.071	0.071	0.000	0.000	0.000	0.000
21	F	513	SER	0	-0.013	-0.009	28.275	0.007	0.007	0.000	0.000	0.000	0.000
22	F	514	ARG	1	0.832	0.898	30.075	0.078	0.078	0.000	0.000	0.000	0.000
23	F	515	LEU	0	0.023	0.005	31.158	0.005	0.005	0.000	0.000	0.000	0.000
24	F	516	GLU	-1	-0.815	-0.882	30.912	-0.048	-0.048	0.000	0.000	0.000	0.000
25	F	517	GLU	-1	-0.822	-0.882	34.231	-0.039	-0.039	0.000	0.000	0.000	0.000
26	F	518	GLU	-1	-0.854	-0.918	35.854	-0.063	-0.063	0.000	0.000	0.000	0.000
27	F	519	LYS	1	0.795	0.885	36.712	0.045	0.045	0.000	0.000	0.000	0.000
28	F	520	ARG	1	0.810	0.863	33.863	0.047	0.047	0.000	0.000	0.000	0.000
29	F	521	MET	0	-0.046	-0.011	39.473	0.003	0.003	0.000	0.000	0.000	0.000
30	F	522	LEU	0	0.019	0.008	41.451	0.002	0.002	0.000	0.000	0.000	0.000
31	F	523	GLU	-1	-0.805	-0.888	40.666	-0.037	-0.037	0.000	0.000	0.000	0.000
32	F	524	ALA	0	0.009	0.012	44.334	0.002	0.002	0.000	0.000	0.000	0.000
33	F	525	GLN	0	-0.054	-0.032	46.266	0.001	0.001	0.000	0.000	0.000	0.000
34	F	526	LEU	0	-0.025	-0.016	45.597	0.001	0.001	0.000	0.000	0.000	0.000
35	F	527	GLU	-1	-0.862	-0.923	48.033	-0.023	-0.023	0.000	0.000	0.000	0.000
36	F	528	ARG	1	0.880	0.935	49.867	0.026	0.026	0.000	0.000	0.000	0.000
37	F	529	ARG	1	0.827	0.878	51.418	0.031	0.031	0.000	0.000	0.000	0.000
38	F	530	ALA	0	0.033	0.019	52.433	0.001	0.001	0.000	0.000	0.000	0.000
39	F	531	LEU	0	-0.017	-0.011	52.710	0.001	0.001	0.000	0.000	0.000	0.000
40	F	532	GLN	0	-0.076	-0.029	55.798	0.000	0.000	0.000	0.000	0.000	0.000
41	F	533	GLY	0	-0.019	0.004	57.626	0.000	0.000	0.000	0.000	0.000	0.000
42	F	534	ASP	-1	-0.871	-0.911	54.275	-0.028	-0.028	0.000	0.000	0.000	0.000
43	F	535	TYR	0	-0.037	-0.024	56.617	0.000	0.000	0.000	0.000	0.000	0.000
44	F	536	ASP	-1	-0.746	-0.827	54.963	-0.029	-0.029	0.000	0.000	0.000	0.000
45	F	537	GLN	0	0.005	-0.015	56.921	0.000	0.000	0.000	0.000	0.000	0.000
46	F	538	SER	0	-0.090	-0.055	57.179	0.001	0.001	0.000	0.000	0.000	0.000
47	F	539	ARG	1	0.859	0.906	52.493	0.029	0.029	0.000	0.000	0.000	0.000
48	F	540	THR	0	-0.048	-0.017	59.609	0.001	0.001	0.000	0.000	0.000	0.000
49	F	541	LYS	1	0.977	0.992	61.556	0.017	0.017	0.000	0.000	0.000	0.000
50	F	542	VAL	0	0.036	0.026	64.707	0.001	0.001	0.000	0.000	0.000	0.000
51	F	543	LEU	0	-0.023	-0.016	66.905	0.000	0.000	0.000	0.000	0.000	0.000
52	F	544	HIS	0	0.002	-0.005	70.462	0.000	0.000	0.000	0.000	0.000	0.000
53	F	545	MET	0	0.034	0.023	73.280	0.000	0.000	0.000	0.000	0.000	0.000
54	F	546	SER	0	0.038	0.013	77.013	0.000	0.000	0.000	0.000	0.000	0.000
55	F	547	LEU	0	-0.017	0.022	78.957	0.000	0.000	0.000	0.000	0.000	0.000
56	F	548	ASN	0	0.026	0.005	76.937	0.000	0.000	0.000	0.000	0.000	0.000
57	F	549	PRO	0	0.069	0.017	77.702	0.000	0.000	0.000	0.000	0.000	0.000
58	F	550	THR	0	0.039	0.028	75.246	0.000	0.000	0.000	0.000	0.000	0.000
59	F	551	SER	0	-0.023	-0.026	78.460	0.000	0.000	0.000	0.000	0.000	0.000
60	F	552	VAL	0	0.014	0.005	80.378	0.000	0.000	0.000	0.000	0.000	0.000
61	F	553	ALA	0	0.013	0.009	81.037	0.000	0.000	0.000	0.000	0.000	0.000
62	F	554	ARG	1	0.927	0.953	78.795	0.013	0.013	0.000	0.000	0.000	0.000
63	F	555	GLN	0	-0.022	-0.003	82.373	0.000	0.000	0.000	0.000	0.000	0.000
64	F	556	ARG	1	0.990	0.994	85.512	0.010	0.010	0.000	0.000	0.000	0.000
65	F	557	LEU	0	0.033	0.025	82.595	0.000	0.000	0.000	0.000	0.000	0.000
66	F	558	ARG	1	0.869	0.923	82.794	0.012	0.012	0.000	0.000	0.000	0.000
67	F	559	GLU	-1	-0.862	-0.903	87.990	-0.010	-0.010	0.000	0.000	0.000	0.000
68	F	560	ASP	-1	-0.861	-0.934	89.276	-0.009	-0.009	0.000	0.000	0.000	0.000
69	F	561	HIS	0	-0.050	-0.027	89.157	0.000	0.000	0.000	0.000	0.000	0.000
70	F	562	SER	0	-0.030	-0.039	91.233	0.000	0.000	0.000	0.000	0.000	0.000
71	F	563	GLN	0	-0.009	-0.002	93.506	0.000	0.000	0.000	0.000	0.000	0.000
72	F	564	LEU	0	0.003	0.009	93.649	0.000	0.000	0.000	0.000	0.000	0.000
73	F	565	GLN	0	0.035	0.007	92.545	0.000	0.000	0.000	0.000	0.000	0.000
74	F	566	ALA	0	0.006	0.009	96.412	0.000	0.000	0.000	0.000	0.000	0.000
75	F	567	GLU	-1	-0.781	-0.858	99.299	-0.008	-0.008	0.000	0.000	0.000	0.000
76	F	568	CYS	0	-0.055	-0.021	98.152	0.000	0.000	0.000	0.000	0.000	0.000
77	F	569	GLU	-1	-0.871	-0.921	100.482	-0.010	-0.010	0.000	0.000	0.000	0.000
78	F	570	ARG	1	0.798	0.859	102.177	0.008	0.008	0.000	0.000	0.000	0.000
79	F	571	LEU	0	0.005	0.005	103.734	0.000	0.000	0.000	0.000	0.000	0.000
80	F	572	ARG	1	0.852	0.913	101.672	0.009	0.009	0.000	0.000	0.000	0.000
81	F	573	GLY	0	0.003	-0.002	105.871	0.000	0.000	0.000	0.000	0.000	0.000
82	F	574	LEU	0	-0.016	-0.021	108.132	0.000	0.000	0.000	0.000	0.000	0.000
83	F	575	LEU	0	0.006	0.000	107.202	0.000	0.000	0.000	0.000	0.000	0.000
84	F	576	ARG	1	0.908	0.964	109.342	0.008	0.008	0.000	0.000	0.000	0.000
85	F	577	ALA	0	-0.027	-0.006	111.326	0.000	0.000	0.000	0.000	0.000	0.000
86	F	578	MET	0	-0.039	-0.006	113.919	0.000	0.000	0.000	0.000	0.000	0.000
87	F	579	GLU	-1	-1.012	-1.003	115.293	-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)