FMO DATABASE

FMODB ID: 7G82K

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	OptH
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	-424204.828657
FMO2-HF: Nuclear repulsion	387303.991437
FMO2-HF: Total energy	-36900.83722
FMO2-MP2: Total energy	-37006.550262

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.
-0.031	-4.242	15.232	-2.87	-8.15	0.016

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 : 0.006 / q_NPA : -0.029

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	0.935	0.971	1.985	-0.985	-4.773	15.030	-3.741	-7.500	0.015
4	F	496	GLU	-1	-0.817	-0.929	3.104	0.443	0.020	0.202	0.871	-0.650	0.001
5	F	497	GLU	-1	-0.990	-0.971	6.016	0.129	0.129	0.000	0.000	0.000	0.000
6	F	498	ALA	0	0.025	-0.009	6.049	0.134	0.134	0.000	0.000	0.000	0.000
7	F	499	ASP	-1	-0.935	-0.962	7.965	0.091	0.091	0.000	0.000	0.000	0.000
8	F	500	THR	0	-0.015	-0.016	9.370	0.053	0.053	0.000	0.000	0.000	0.000
9	F	501	LEU	0	-0.007	0.001	10.647	0.044	0.044	0.000	0.000	0.000	0.000
10	F	502	ARG	1	0.873	0.951	9.355	0.094	0.094	0.000	0.000	0.000	0.000
11	F	503	LEU	0	0.011	0.012	13.268	0.011	0.011	0.000	0.000	0.000	0.000
12	F	504	LYS	1	1.018	1.003	15.525	0.041	0.041	0.000	0.000	0.000	0.000
13	F	505	VAL	0	-0.061	-0.042	15.047	0.012	0.012	0.000	0.000	0.000	0.000
14	F	506	GLU	-1	-0.902	-0.945	17.569	-0.038	-0.038	0.000	0.000	0.000	0.000
15	F	507	GLU	-1	-0.933	-0.959	19.506	-0.054	-0.054	0.000	0.000	0.000	0.000
16	F	508	LEU	0	-0.008	0.001	20.374	0.006	0.006	0.000	0.000	0.000	0.000
17	F	509	GLU	-1	-0.973	-0.974	20.519	0.002	0.002	0.000	0.000	0.000	0.000
18	F	510	GLY	0	0.026	0.013	23.506	0.002	0.002	0.000	0.000	0.000	0.000
19	F	511	GLU	-1	-0.964	-0.996	25.346	-0.018	-0.018	0.000	0.000	0.000	0.000
20	F	512	ARG	1	0.868	0.922	25.445	-0.010	-0.010	0.000	0.000	0.000	0.000
21	F	513	SER	0	-0.015	0.005	27.659	0.002	0.002	0.000	0.000	0.000	0.000
22	F	514	ARG	1	0.933	0.967	29.449	0.016	0.016	0.000	0.000	0.000	0.000
23	F	515	LEU	0	0.050	0.016	29.872	0.001	0.001	0.000	0.000	0.000	0.000
24	F	516	GLU	-1	-0.947	-0.969	30.310	0.010	0.010	0.000	0.000	0.000	0.000
25	F	517	GLU	-1	-0.932	-0.969	33.744	0.000	0.000	0.000	0.000	0.000	0.000
26	F	518	GLU	-1	-0.943	-0.980	34.497	-0.006	-0.006	0.000	0.000	0.000	0.000
27	F	519	LYS	1	0.921	0.967	36.085	-0.010	-0.010	0.000	0.000	0.000	0.000
28	F	520	ARG	1	0.941	0.975	33.742	-0.005	-0.005	0.000	0.000	0.000	0.000
29	F	521	MET	0	-0.008	0.004	38.876	0.000	0.000	0.000	0.000	0.000	0.000
30	F	522	LEU	0	-0.003	-0.006	40.258	0.000	0.000	0.000	0.000	0.000	0.000
31	F	523	GLU	-1	-0.913	-0.965	40.641	0.009	0.009	0.000	0.000	0.000	0.000
32	F	524	ALA	0	0.012	0.016	43.870	0.000	0.000	0.000	0.000	0.000	0.000
33	F	525	GLN	0	-0.081	-0.038	45.811	0.000	0.000	0.000	0.000	0.000	0.000
34	F	526	LEU	0	-0.028	-0.021	45.170	0.000	0.000	0.000	0.000	0.000	0.000
35	F	527	GLU	-1	-0.866	-0.933	47.810	0.007	0.007	0.000	0.000	0.000	0.000
36	F	528	ARG	1	0.923	0.970	49.430	-0.001	-0.001	0.000	0.000	0.000	0.000
37	F	529	ARG	1	0.843	0.901	51.145	-0.002	-0.002	0.000	0.000	0.000	0.000
38	F	530	ALA	0	0.028	0.027	52.001	0.000	0.000	0.000	0.000	0.000	0.000
39	F	531	LEU	0	-0.010	-0.010	52.291	0.000	0.000	0.000	0.000	0.000	0.000
40	F	532	GLN	0	-0.119	-0.060	55.445	0.000	0.000	0.000	0.000	0.000	0.000
41	F	533	GLY	0	-0.018	0.001	57.269	0.000	0.000	0.000	0.000	0.000	0.000
42	F	534	ASP	-1	-0.874	-0.930	54.062	0.003	0.003	0.000	0.000	0.000	0.000
43	F	535	TYR	0	-0.075	-0.040	56.221	0.001	0.001	0.000	0.000	0.000	0.000
44	F	536	ASP	-1	-0.807	-0.866	54.683	0.005	0.005	0.000	0.000	0.000	0.000
45	F	537	GLN	0	0.006	-0.033	56.713	0.000	0.000	0.000	0.000	0.000	0.000
46	F	538	SER	0	-0.081	-0.040	56.912	0.000	0.000	0.000	0.000	0.000	0.000
47	F	539	ARG	1	0.931	0.960	52.271	-0.009	-0.009	0.000	0.000	0.000	0.000
48	F	540	THR	0	-0.050	-0.018	59.254	0.000	0.000	0.000	0.000	0.000	0.000
49	F	541	LYS	1	0.987	1.003	61.305	-0.006	-0.006	0.000	0.000	0.000	0.000
50	F	542	VAL	0	0.038	0.017	64.226	0.000	0.000	0.000	0.000	0.000	0.000
51	F	543	LEU	0	-0.036	-0.014	66.590	0.000	0.000	0.000	0.000	0.000	0.000
52	F	544	HIS	0	0.010	-0.004	69.997	0.000	0.000	0.000	0.000	0.000	0.000
53	F	545	MET	0	0.025	0.015	72.705	0.000	0.000	0.000	0.000	0.000	0.000
54	F	546	SER	0	0.031	0.007	76.400	0.000	0.000	0.000	0.000	0.000	0.000
55	F	547	LEU	0	-0.012	0.005	78.584	0.000	0.000	0.000	0.000	0.000	0.000
56	F	548	ASN	0	0.027	0.013	76.481	0.000	0.000	0.000	0.000	0.000	0.000
57	F	549	PRO	0	0.083	0.017	76.968	0.000	0.000	0.000	0.000	0.000	0.000
58	F	550	THR	0	0.041	0.034	75.351	0.000	0.000	0.000	0.000	0.000	0.000
59	F	551	SER	0	-0.034	-0.026	77.977	0.000	0.000	0.000	0.000	0.000	0.000
60	F	552	VAL	0	0.007	0.008	79.959	0.000	0.000	0.000	0.000	0.000	0.000
61	F	553	ALA	0	0.034	0.012	80.680	0.000	0.000	0.000	0.000	0.000	0.000
62	F	554	ARG	1	0.932	0.960	78.138	-0.002	-0.002	0.000	0.000	0.000	0.000
63	F	555	GLN	0	0.005	-0.005	82.109	0.000	0.000	0.000	0.000	0.000	0.000
64	F	556	ARG	1	1.019	1.002	85.170	-0.003	-0.003	0.000	0.000	0.000	0.000
65	F	557	LEU	0	0.035	0.040	82.253	0.000	0.000	0.000	0.000	0.000	0.000
66	F	558	ARG	1	0.873	0.938	82.536	-0.002	-0.002	0.000	0.000	0.000	0.000
67	F	559	GLU	-1	-0.940	-0.980	87.276	0.002	0.002	0.000	0.000	0.000	0.000
68	F	560	ASP	-1	-0.872	-0.929	89.294	0.002	0.002	0.000	0.000	0.000	0.000
69	F	561	HIS	0	-0.045	-0.026	88.691	0.000	0.000	0.000	0.000	0.000	0.000
70	F	562	SER	0	-0.005	-0.008	90.718	0.000	0.000	0.000	0.000	0.000	0.000
71	F	563	GLN	0	0.002	0.013	92.944	0.000	0.000	0.000	0.000	0.000	0.000
72	F	564	LEU	0	0.006	0.013	93.272	0.000	0.000	0.000	0.000	0.000	0.000
73	F	565	GLN	0	-0.021	-0.032	92.314	0.000	0.000	0.000	0.000	0.000	0.000
74	F	566	ALA	0	0.013	0.014	95.826	0.000	0.000	0.000	0.000	0.000	0.000
75	F	567	GLU	-1	-0.927	-0.964	98.637	0.001	0.001	0.000	0.000	0.000	0.000
76	F	568	CYS	0	-0.055	-0.024	97.750	0.000	0.000	0.000	0.000	0.000	0.000
77	F	569	GLU	-1	-0.960	-0.977	99.311	0.000	0.000	0.000	0.000	0.000	0.000
78	F	570	ARG	1	1.005	0.992	101.531	-0.001	-0.001	0.000	0.000	0.000	0.000
79	F	571	LEU	0	-0.028	-0.011	103.163	0.000	0.000	0.000	0.000	0.000	0.000
80	F	572	ARG	1	0.925	0.958	100.854	0.000	0.000	0.000	0.000	0.000	0.000
81	F	573	GLY	0	0.001	0.007	105.212	0.000	0.000	0.000	0.000	0.000	0.000
82	F	574	LEU	0	-0.032	-0.014	107.883	0.000	0.000	0.000	0.000	0.000	0.000
83	F	575	LEU	0	0.011	0.000	106.457	0.000	0.000	0.000	0.000	0.000	0.000
84	F	576	ARG	1	0.927	0.986	108.356	0.000	0.000	0.000	0.000	0.000	0.000
85	F	577	ALA	0	-0.048	-0.031	110.936	0.000	0.000	0.000	0.000	0.000	0.000
86	F	578	MET	0	-0.065	-0.029	113.469	0.000	0.000	0.000	0.000	0.000	0.000
87	F	579	GLU	-1	-0.966	-0.974	114.349	0.000	0.000	0.000	0.000	0.000	0.000

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