FMO DATABASE

FMODB ID: M3KVZ

Calculation Name: 1GO4-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GO4

Chain ID: G

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	100
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-506761.107907
FMO2-HF: Nuclear repulsion	465263.242062
FMO2-HF: Total energy	-41497.865845
FMO2-MP2: Total energy	-41617.022891

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(G:485:SER)

Summations of interaction energy for fragment #1(G:485:SER)

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.
-3.721	-1.29	0.569	-1.32	-1.681	0.006

Interaction energy analysis for fragmet #1(G:485:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : -0.004

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

Sort

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	G	487	ALA	0	0.045	0.035	3.866	-1.147	0.134	-0.014	-0.705	-0.562	0.002
4	G	488	GLU	-1	-0.867	-0.952	6.740	-0.713	-0.713	0.000	0.000	0.000	0.000
5	G	489	GLN	0	0.015	-0.003	2.707	-1.724	-0.686	0.584	-0.604	-1.019	0.004
6	G	490	SER	0	0.029	0.011	4.381	-0.532	-0.420	-0.001	-0.011	-0.100	0.000
7	G	491	PHE	0	-0.005	0.013	5.606	0.353	0.353	0.000	0.000	0.000	0.000
8	G	492	LEU	0	-0.078	-0.022	7.280	0.176	0.176	0.000	0.000	0.000	0.000
9	G	493	PHE	0	0.065	0.033	6.034	-0.031	-0.031	0.000	0.000	0.000	0.000
10	G	494	SER	0	-0.009	-0.024	7.967	0.113	0.113	0.000	0.000	0.000	0.000
11	G	495	ARG	1	0.814	0.907	10.536	0.395	0.395	0.000	0.000	0.000	0.000
12	G	496	GLU	-1	-0.870	-0.928	9.565	-0.192	-0.192	0.000	0.000	0.000	0.000
13	G	497	GLU	-1	-0.910	-0.946	11.063	-0.594	-0.594	0.000	0.000	0.000	0.000
14	G	498	ALA	0	-0.006	-0.006	12.921	0.058	0.058	0.000	0.000	0.000	0.000
15	G	499	ASP	-1	-0.840	-0.911	15.720	-0.156	-0.156	0.000	0.000	0.000	0.000
16	G	500	THR	0	-0.037	-0.028	14.971	0.043	0.043	0.000	0.000	0.000	0.000
17	G	501	LEU	0	-0.030	-0.021	15.730	0.030	0.030	0.000	0.000	0.000	0.000
18	G	502	ARG	1	0.792	0.890	18.673	0.205	0.205	0.000	0.000	0.000	0.000
19	G	503	LEU	0	0.051	0.030	19.856	0.017	0.017	0.000	0.000	0.000	0.000
20	G	504	LYS	1	0.863	0.930	21.041	0.110	0.110	0.000	0.000	0.000	0.000
21	G	505	VAL	0	-0.017	-0.016	22.711	0.011	0.011	0.000	0.000	0.000	0.000
22	G	506	GLU	-1	-0.905	-0.964	24.707	-0.104	-0.104	0.000	0.000	0.000	0.000
23	G	507	GLU	-1	-0.867	-0.920	25.646	-0.067	-0.067	0.000	0.000	0.000	0.000
24	G	508	LEU	0	-0.025	-0.021	25.165	0.008	0.008	0.000	0.000	0.000	0.000
25	G	509	GLU	-1	-0.864	-0.907	28.587	-0.091	-0.091	0.000	0.000	0.000	0.000
26	G	510	GLY	0	0.019	0.009	30.571	0.007	0.007	0.000	0.000	0.000	0.000
27	G	511	GLU	-1	-0.897	-0.941	30.461	-0.050	-0.050	0.000	0.000	0.000	0.000
28	G	512	ARG	1	0.780	0.860	32.143	0.087	0.087	0.000	0.000	0.000	0.000
29	G	513	SER	0	0.009	-0.002	34.485	0.004	0.004	0.000	0.000	0.000	0.000
30	G	514	ARG	1	0.797	0.909	32.146	0.054	0.054	0.000	0.000	0.000	0.000
31	G	515	LEU	0	0.049	0.023	34.747	0.002	0.002	0.000	0.000	0.000	0.000
32	G	516	GLU	-1	-0.858	-0.920	37.299	-0.060	-0.060	0.000	0.000	0.000	0.000
33	G	517	GLU	-1	-0.975	-0.976	40.426	-0.035	-0.035	0.000	0.000	0.000	0.000
34	G	518	GLU	-1	-0.892	-0.951	39.594	-0.034	-0.034	0.000	0.000	0.000	0.000
35	G	519	LYS	1	0.813	0.895	42.624	0.045	0.045	0.000	0.000	0.000	0.000
36	G	520	ARG	1	0.868	0.918	40.917	0.051	0.051	0.000	0.000	0.000	0.000
37	G	521	MET	0	-0.018	-0.013	46.339	0.003	0.003	0.000	0.000	0.000	0.000
38	G	522	LEU	0	-0.030	-0.011	46.635	0.002	0.002	0.000	0.000	0.000	0.000
39	G	523	GLU	-1	-0.771	-0.882	47.086	-0.038	-0.038	0.000	0.000	0.000	0.000
40	G	524	ALA	0	0.036	0.026	50.308	0.001	0.001	0.000	0.000	0.000	0.000
41	G	525	GLN	0	-0.056	-0.023	50.850	0.003	0.003	0.000	0.000	0.000	0.000
42	G	526	LEU	0	-0.025	0.010	51.901	0.001	0.001	0.000	0.000	0.000	0.000
43	G	527	GLU	-1	-0.879	-0.936	54.598	-0.026	-0.026	0.000	0.000	0.000	0.000
44	G	528	ARG	1	0.847	0.914	53.730	0.023	0.023	0.000	0.000	0.000	0.000
45	G	529	ARG	1	0.818	0.924	55.105	0.021	0.021	0.000	0.000	0.000	0.000
46	G	530	ALA	0	0.024	0.010	60.048	0.000	0.000	0.000	0.000	0.000	0.000
47	G	531	LEU	0	-0.051	-0.012	59.252	0.000	0.000	0.000	0.000	0.000	0.000
48	G	532	GLN	0	0.008	-0.033	58.046	-0.001	-0.001	0.000	0.000	0.000	0.000
49	G	533	GLY	0	-0.014	-0.003	57.656	0.000	0.000	0.000	0.000	0.000	0.000
50	G	534	ASP	-1	-0.910	-0.952	53.019	-0.026	-0.026	0.000	0.000	0.000	0.000
51	G	535	TYR	0	-0.040	-0.023	52.348	-0.001	-0.001	0.000	0.000	0.000	0.000
52	G	536	ASP	-1	-0.748	-0.852	46.821	-0.039	-0.039	0.000	0.000	0.000	0.000
53	G	537	GLN	0	-0.027	-0.014	49.682	0.000	0.000	0.000	0.000	0.000	0.000
54	G	538	SER	0	-0.049	-0.032	44.790	0.001	0.001	0.000	0.000	0.000	0.000
55	G	539	ARG	1	0.908	0.956	44.108	0.050	0.050	0.000	0.000	0.000	0.000
56	G	540	THR	0	-0.109	-0.067	46.883	-0.001	-0.001	0.000	0.000	0.000	0.000
57	G	541	LYS	1	1.000	0.991	50.610	0.035	0.035	0.000	0.000	0.000	0.000
58	G	542	VAL	0	0.040	0.029	54.061	-0.001	-0.001	0.000	0.000	0.000	0.000
59	G	543	LEU	0	-0.016	-0.016	56.402	0.001	0.001	0.000	0.000	0.000	0.000
60	G	544	HIS	0	-0.010	-0.009	60.254	0.000	0.000	0.000	0.000	0.000	0.000
61	G	545	MET	0	0.031	0.020	63.937	0.000	0.000	0.000	0.000	0.000	0.000
62	G	546	SER	0	0.039	0.025	66.858	0.000	0.000	0.000	0.000	0.000	0.000
63	G	547	LEU	0	0.010	0.027	68.655	0.001	0.001	0.000	0.000	0.000	0.000
64	G	548	ASN	0	0.013	-0.004	69.103	0.000	0.000	0.000	0.000	0.000	0.000
65	G	549	PRO	0	0.068	0.017	71.923	0.001	0.001	0.000	0.000	0.000	0.000
66	G	550	THR	0	0.039	0.027	71.283	0.001	0.001	0.000	0.000	0.000	0.000
67	G	551	SER	0	-0.040	-0.037	71.837	0.001	0.001	0.000	0.000	0.000	0.000
68	G	552	VAL	0	0.026	0.008	73.842	0.001	0.001	0.000	0.000	0.000	0.000
69	G	553	ALA	0	0.001	0.006	76.963	0.001	0.001	0.000	0.000	0.000	0.000
70	G	554	ARG	1	0.947	0.961	71.903	0.016	0.016	0.000	0.000	0.000	0.000
71	G	555	GLN	0	-0.043	-0.017	77.530	0.000	0.000	0.000	0.000	0.000	0.000
72	G	556	ARG	1	1.008	0.997	79.129	0.015	0.015	0.000	0.000	0.000	0.000
73	G	557	LEU	0	0.049	0.037	80.225	0.000	0.000	0.000	0.000	0.000	0.000
74	G	558	ARG	1	0.886	0.942	75.191	0.014	0.014	0.000	0.000	0.000	0.000
75	G	559	GLU	-1	-0.822	-0.890	82.575	-0.013	-0.013	0.000	0.000	0.000	0.000
76	G	560	ASP	-1	-0.891	-0.938	85.449	-0.012	-0.012	0.000	0.000	0.000	0.000
77	G	561	HIS	0	-0.054	-0.041	84.893	0.001	0.001	0.000	0.000	0.000	0.000
78	G	562	SER	0	-0.087	-0.048	86.590	0.000	0.000	0.000	0.000	0.000	0.000
79	G	563	GLN	0	0.006	-0.005	88.484	0.000	0.000	0.000	0.000	0.000	0.000
80	G	564	LEU	0	-0.002	0.008	90.696	0.000	0.000	0.000	0.000	0.000	0.000
81	G	565	GLN	0	-0.011	-0.020	90.320	0.000	0.000	0.000	0.000	0.000	0.000
82	G	566	ALA	0	0.012	0.002	92.321	0.000	0.000	0.000	0.000	0.000	0.000
83	G	567	GLU	-1	-0.767	-0.847	94.172	-0.008	-0.008	0.000	0.000	0.000	0.000
84	G	568	CYS	0	-0.051	-0.023	95.270	0.000	0.000	0.000	0.000	0.000	0.000
85	G	569	GLU	-1	-0.860	-0.912	93.616	-0.007	-0.007	0.000	0.000	0.000	0.000
86	G	570	ARG	1	0.812	0.876	97.652	0.008	0.008	0.000	0.000	0.000	0.000
87	G	571	LEU	0	0.009	0.007	100.113	0.000	0.000	0.000	0.000	0.000	0.000
88	G	572	ARG	1	0.869	0.921	96.252	0.007	0.007	0.000	0.000	0.000	0.000
89	G	573	GLY	0	-0.005	-0.006	101.560	0.000	0.000	0.000	0.000	0.000	0.000
90	G	574	LEU	0	-0.001	-0.001	103.162	0.000	0.000	0.000	0.000	0.000	0.000
91	G	575	LEU	0	0.002	0.002	104.263	0.000	0.000	0.000	0.000	0.000	0.000
92	G	576	ARG	1	0.866	0.914	104.216	0.006	0.006	0.000	0.000	0.000	0.000
93	G	577	ALA	0	-0.042	-0.015	107.081	0.000	0.000	0.000	0.000	0.000	0.000
94	G	578	MET	0	-0.033	-0.018	109.089	0.000	0.000	0.000	0.000	0.000	0.000
95	G	579	GLU	-1	-0.818	-0.897	108.173	-0.006	-0.006	0.000	0.000	0.000	0.000
96	G	580	ARG	1	0.939	0.975	109.539	0.005	0.005	0.000	0.000	0.000	0.000
97	G	581	GLY	0	-0.005	-0.001	112.747	0.000	0.000	0.000	0.000	0.000	0.000
98	G	582	GLY	0	-0.022	-0.008	114.948	0.000	0.000	0.000	0.000	0.000	0.000
99	G	583	THR	0	-0.053	-0.017	114.420	0.000	0.000	0.000	0.000	0.000	0.000
100	G	584	VAL	0	-0.032	-0.019	112.871	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:485:SER)