FMO DATABASE

FMODB ID: R5398

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	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	-413567.988838
FMO2-HF: Nuclear repulsion	376666.680928
FMO2-HF: Total energy	-36901.30791
FMO2-MP2: Total energy	-37006.913669

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.
-18.41	-11.77	14.559	-6.38	-14.82	0.033

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 : 0.054 / q_NPA : 0.008

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	0.967	0.976	2.687	-7.139	-2.337	4.181	-3.053	-5.931	0.028
4	E	496	GLU	-1	-0.924	-0.957	1.992	-7.483	-7.737	10.256	-2.689	-7.312	0.004
5	E	497	GLU	-1	-0.892	-0.937	2.861	-5.773	-3.873	0.123	-0.609	-1.414	0.001
6	E	498	ALA	0	0.018	0.014	4.516	0.941	1.133	-0.001	-0.029	-0.163	0.000
7	E	499	ASP	-1	-0.861	-0.924	6.886	0.074	0.074	0.000	0.000	0.000	0.000
8	E	500	THR	0	-0.061	-0.030	6.351	0.087	0.087	0.000	0.000	0.000	0.000
9	E	501	LEU	0	-0.014	-0.018	7.738	0.254	0.254	0.000	0.000	0.000	0.000
10	E	502	ARG	1	0.835	0.902	10.025	0.452	0.452	0.000	0.000	0.000	0.000
11	E	503	LEU	0	0.035	0.032	11.385	0.082	0.082	0.000	0.000	0.000	0.000
12	E	504	LYS	1	0.996	0.998	11.984	0.686	0.686	0.000	0.000	0.000	0.000
13	E	505	VAL	0	-0.051	-0.041	13.586	0.063	0.063	0.000	0.000	0.000	0.000
14	E	506	GLU	-1	-0.940	-0.964	15.768	-0.225	-0.225	0.000	0.000	0.000	0.000
15	E	507	GLU	-1	-0.965	-0.984	16.188	-0.335	-0.335	0.000	0.000	0.000	0.000
16	E	508	LEU	0	-0.038	-0.023	16.555	0.028	0.028	0.000	0.000	0.000	0.000
17	E	509	GLU	-1	-0.936	-0.959	19.894	-0.210	-0.210	0.000	0.000	0.000	0.000
18	E	510	GLY	0	0.010	0.002	21.920	0.025	0.025	0.000	0.000	0.000	0.000
19	E	511	GLU	-1	-0.943	-0.967	21.495	-0.215	-0.215	0.000	0.000	0.000	0.000
20	E	512	ARG	1	0.835	0.907	23.900	0.190	0.190	0.000	0.000	0.000	0.000
21	E	513	SER	0	-0.057	-0.024	25.703	0.018	0.018	0.000	0.000	0.000	0.000
22	E	514	ARG	1	0.991	0.990	26.947	0.160	0.160	0.000	0.000	0.000	0.000
23	E	515	LEU	0	0.032	0.017	26.508	0.011	0.011	0.000	0.000	0.000	0.000
24	E	516	GLU	-1	-0.863	-0.909	29.842	-0.127	-0.127	0.000	0.000	0.000	0.000
25	E	517	GLU	-1	-1.006	-1.012	32.016	-0.096	-0.096	0.000	0.000	0.000	0.000
26	E	518	GLU	-1	-0.875	-0.946	31.855	-0.112	-0.112	0.000	0.000	0.000	0.000
27	E	519	LYS	1	0.795	0.873	33.789	0.104	0.104	0.000	0.000	0.000	0.000
28	E	520	ARG	1	0.925	0.977	33.664	0.104	0.104	0.000	0.000	0.000	0.000
29	E	521	MET	0	-0.018	-0.007	37.735	0.005	0.005	0.000	0.000	0.000	0.000
30	E	522	LEU	0	-0.003	-0.002	36.670	0.006	0.006	0.000	0.000	0.000	0.000
31	E	523	GLU	-1	-0.806	-0.893	38.579	-0.082	-0.082	0.000	0.000	0.000	0.000
32	E	524	ALA	0	0.009	0.007	41.767	0.004	0.004	0.000	0.000	0.000	0.000
33	E	525	GLN	0	-0.126	-0.071	41.645	0.002	0.002	0.000	0.000	0.000	0.000
34	E	526	LEU	0	-0.031	-0.025	42.313	0.003	0.003	0.000	0.000	0.000	0.000
35	E	527	GLU	-1	-0.892	-0.931	46.013	-0.053	-0.053	0.000	0.000	0.000	0.000
36	E	528	ARG	1	0.911	0.968	46.098	0.058	0.058	0.000	0.000	0.000	0.000
37	E	529	ARG	1	0.892	0.944	46.104	0.058	0.058	0.000	0.000	0.000	0.000
38	E	530	ALA	0	0.037	0.013	51.130	0.000	0.000	0.000	0.000	0.000	0.000
39	E	531	LEU	0	-0.047	-0.013	52.112	0.001	0.001	0.000	0.000	0.000	0.000
40	E	532	GLN	0	0.029	-0.004	50.071	-0.002	-0.002	0.000	0.000	0.000	0.000
41	E	533	GLY	0	-0.037	-0.002	52.526	-0.001	-0.001	0.000	0.000	0.000	0.000
42	E	534	ASP	-1	-0.914	-0.956	50.910	-0.044	-0.044	0.000	0.000	0.000	0.000
43	E	535	TYR	0	-0.065	-0.027	52.874	0.001	0.001	0.000	0.000	0.000	0.000
44	E	536	ASP	-1	-0.752	-0.855	47.663	-0.053	-0.053	0.000	0.000	0.000	0.000
45	E	537	GLN	0	-0.011	-0.027	50.826	0.002	0.002	0.000	0.000	0.000	0.000
46	E	538	SER	0	-0.105	-0.065	47.044	0.000	0.000	0.000	0.000	0.000	0.000
47	E	539	ARG	1	0.901	0.948	46.098	0.054	0.054	0.000	0.000	0.000	0.000
48	E	540	THR	0	-0.022	0.005	50.189	0.001	0.001	0.000	0.000	0.000	0.000
49	E	541	LYS	1	0.957	0.976	53.902	0.034	0.034	0.000	0.000	0.000	0.000
50	E	542	VAL	0	0.041	0.021	57.069	0.000	0.000	0.000	0.000	0.000	0.000
51	E	543	LEU	0	-0.027	-0.011	60.529	0.001	0.001	0.000	0.000	0.000	0.000
52	E	544	HIS	0	0.005	-0.005	63.422	0.001	0.001	0.000	0.000	0.000	0.000
53	E	545	MET	0	0.022	0.013	67.234	0.000	0.000	0.000	0.000	0.000	0.000
54	E	546	SER	0	0.034	0.010	70.111	0.000	0.000	0.000	0.000	0.000	0.000
55	E	547	LEU	0	-0.010	0.009	71.431	0.000	0.000	0.000	0.000	0.000	0.000
56	E	548	ASN	0	0.021	-0.003	72.166	0.000	0.000	0.000	0.000	0.000	0.000
57	E	549	PRO	0	0.067	0.017	75.337	0.000	0.000	0.000	0.000	0.000	0.000
58	E	550	THR	0	0.023	0.020	74.661	0.000	0.000	0.000	0.000	0.000	0.000
59	E	551	SER	0	-0.023	-0.010	75.041	0.000	0.000	0.000	0.000	0.000	0.000
60	E	552	VAL	0	0.025	0.010	76.919	0.000	0.000	0.000	0.000	0.000	0.000
61	E	553	ALA	0	0.020	0.010	80.064	0.001	0.001	0.000	0.000	0.000	0.000
62	E	554	ARG	1	0.943	0.965	73.312	0.022	0.022	0.000	0.000	0.000	0.000
63	E	555	GLN	0	-0.083	-0.046	80.661	0.000	0.000	0.000	0.000	0.000	0.000
64	E	556	ARG	1	1.010	0.998	82.353	0.017	0.017	0.000	0.000	0.000	0.000
65	E	557	LEU	0	0.041	0.043	83.060	0.000	0.000	0.000	0.000	0.000	0.000
66	E	558	ARG	1	0.925	0.965	78.779	0.018	0.018	0.000	0.000	0.000	0.000
67	E	559	GLU	-1	-0.862	-0.918	85.451	-0.015	-0.015	0.000	0.000	0.000	0.000
68	E	560	ASP	-1	-0.877	-0.936	88.265	-0.015	-0.015	0.000	0.000	0.000	0.000
69	E	561	HIS	0	-0.031	-0.026	86.069	0.001	0.001	0.000	0.000	0.000	0.000
70	E	562	SER	0	-0.043	-0.031	88.556	0.000	0.000	0.000	0.000	0.000	0.000
71	E	563	GLN	0	0.002	0.003	91.055	0.000	0.000	0.000	0.000	0.000	0.000
72	E	564	LEU	0	0.010	0.005	93.079	0.000	0.000	0.000	0.000	0.000	0.000
73	E	565	GLN	0	-0.015	-0.005	90.346	0.000	0.000	0.000	0.000	0.000	0.000
74	E	566	ALA	0	0.003	-0.007	94.595	0.000	0.000	0.000	0.000	0.000	0.000
75	E	567	GLU	-1	-0.832	-0.904	96.909	-0.011	-0.011	0.000	0.000	0.000	0.000
76	E	568	CYS	0	-0.079	-0.034	97.447	0.000	0.000	0.000	0.000	0.000	0.000
77	E	569	GLU	-1	-0.835	-0.894	98.526	-0.011	-0.011	0.000	0.000	0.000	0.000
78	E	570	ARG	1	0.901	0.925	100.382	0.011	0.011	0.000	0.000	0.000	0.000
79	E	571	LEU	0	0.019	0.015	102.959	0.000	0.000	0.000	0.000	0.000	0.000
80	E	572	ARG	1	0.857	0.900	101.433	0.011	0.011	0.000	0.000	0.000	0.000
81	E	573	GLY	0	-0.065	-0.029	104.591	0.000	0.000	0.000	0.000	0.000	0.000
82	E	574	LEU	0	-0.052	-0.026	105.882	0.000	0.000	0.000	0.000	0.000	0.000
83	E	575	LEU	0	-0.029	-0.020	106.865	0.000	0.000	0.000	0.000	0.000	0.000
84	E	576	ARG	1	0.925	0.971	107.333	0.010	0.010	0.000	0.000	0.000	0.000
85	E	577	ALA	0	-0.008	0.009	110.043	0.000	0.000	0.000	0.000	0.000	0.000
86	E	578	MET	0	-0.073	-0.028	112.576	0.000	0.000	0.000	0.000	0.000	0.000
87	E	579	GLU	-1	-0.941	-0.967	113.134	-0.009	-0.009	0.000	0.000	0.000	0.000

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