FMO DATABASE

FMODB ID: MNJZZ

Calculation Name: 3GGM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GGM

Chain ID: A

ChEMBL ID:

UniProt ID: Q6HGT3

Base Structure: X-ray

Registration Date: 2023-09-23

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	75
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-399707.37931
FMO2-HF: Nuclear repulsion	371345.451687
FMO2-HF: Total energy	-28361.927623
FMO2-MP2: Total energy	-28444.694725

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(A:0:MET)

Summations of interaction energy for fragment #1(A:0:MET)

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.
-2.847	0.952	1.17	-1.95	-3.018	-0.004

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.007

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	A	2	VAL	0	0.009	-0.001	2.286	-2.584	0.979	1.172	-1.920	-2.814	-0.004
4	A	3	PRO	0	-0.014	0.022	4.543	0.116	0.206	-0.001	-0.019	-0.070	0.000
5	A	4	ASP	-1	-0.765	-0.888	8.321	-0.482	-0.482	0.000	0.000	0.000	0.000
6	A	5	MET	0	-0.075	-0.034	11.335	0.200	0.200	0.000	0.000	0.000	0.000
7	A	6	ILE	0	0.024	0.018	9.553	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	7	LEU	0	-0.019	-0.005	13.855	0.066	0.066	0.000	0.000	0.000	0.000
9	A	8	TYR	0	0.066	0.021	16.707	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.011	-0.008	18.752	0.007	0.007	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.009	-0.005	21.994	0.007	0.007	0.000	0.000	0.000	0.000
12	A	11	LYS	1	0.843	0.918	23.807	0.075	0.075	0.000	0.000	0.000	0.000
13	A	12	ILE	0	0.013	0.008	19.960	0.000	0.000	0.000	0.000	0.000	0.000
14	A	13	THR	0	0.010	-0.002	23.931	0.000	0.000	0.000	0.000	0.000	0.000
15	A	14	THR	0	-0.083	-0.054	21.608	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	15	LEU	0	0.014	-0.009	24.297	0.016	0.016	0.000	0.000	0.000	0.000
17	A	16	ASP	-1	-0.781	-0.852	21.851	-0.198	-0.198	0.000	0.000	0.000	0.000
18	A	17	PRO	0	-0.026	-0.031	24.614	0.013	0.013	0.000	0.000	0.000	0.000
19	A	18	SER	0	-0.093	-0.057	23.743	0.014	0.014	0.000	0.000	0.000	0.000
20	A	19	GLN	0	-0.034	-0.020	19.098	0.015	0.015	0.000	0.000	0.000	0.000
21	A	20	PRO	0	0.042	0.042	23.846	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.778	-0.850	25.347	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	22	VAL	0	-0.005	0.019	19.747	0.003	0.003	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.023	-0.021	21.090	0.003	0.003	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.022	-0.014	16.459	0.017	0.017	0.000	0.000	0.000	0.000
26	A	25	ILE	0	0.009	0.006	16.014	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.018	0.011	10.867	0.033	0.033	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.018	-0.010	12.412	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	28	THR	0	0.039	-0.010	8.640	-0.087	-0.087	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.885	-0.923	11.523	-1.047	-1.047	0.000	0.000	0.000	0.000
31	A	30	GLY	0	-0.055	-0.027	14.278	0.081	0.081	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.010	-0.002	14.512	0.088	0.088	0.000	0.000	0.000	0.000
33	A	32	ILE	0	-0.019	-0.021	13.997	-0.085	-0.085	0.000	0.000	0.000	0.000
34	A	33	THR	0	-0.053	-0.012	8.856	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	34	ALA	0	0.016	0.007	11.189	-0.035	-0.035	0.000	0.000	0.000	0.000
36	A	35	VAL	0	-0.030	-0.021	13.141	0.032	0.032	0.000	0.000	0.000	0.000
37	A	36	GLY	0	0.079	0.044	16.209	-0.007	-0.007	0.000	0.000	0.000	0.000
38	A	37	GLY	0	0.015	0.000	17.027	0.009	0.009	0.000	0.000	0.000	0.000
39	A	38	ASP	-1	-0.926	-0.984	15.971	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	39	GLU	-1	-0.800	-0.885	13.996	-0.069	-0.069	0.000	0.000	0.000	0.000
41	A	40	LEU	0	0.029	0.014	11.489	0.033	0.033	0.000	0.000	0.000	0.000
42	A	41	LEU	0	-0.045	-0.021	10.187	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	42	ASN	0	-0.069	-0.034	9.324	0.163	0.163	0.000	0.000	0.000	0.000
44	A	43	SER	0	-0.045	-0.022	5.868	0.283	0.283	0.000	0.000	0.000	0.000
45	A	44	ALA	0	-0.030	-0.014	5.839	-0.110	-0.110	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.031	0.002	5.215	0.164	0.310	-0.001	-0.011	-0.134	0.000
47	A	46	GLU	-1	-0.856	-0.930	8.339	0.195	0.195	0.000	0.000	0.000	0.000
48	A	47	LYS	1	0.935	0.972	8.803	0.099	0.099	0.000	0.000	0.000	0.000
49	A	48	THR	0	-0.085	-0.022	7.867	-0.092	-0.092	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.827	0.887	10.971	0.503	0.503	0.000	0.000	0.000	0.000
51	A	50	LYS	1	0.926	0.963	11.989	-0.225	-0.225	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.012	-0.013	15.779	0.021	0.021	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.762	-0.872	19.237	-0.035	-0.035	0.000	0.000	0.000	0.000
54	A	53	LEU	0	0.007	-0.004	21.094	0.001	0.001	0.000	0.000	0.000	0.000
55	A	54	LYS	1	0.876	0.961	23.574	0.013	0.013	0.000	0.000	0.000	0.000
56	A	55	ARG	1	0.904	0.959	25.673	0.060	0.060	0.000	0.000	0.000	0.000
57	A	56	LYS	1	0.911	0.952	26.310	0.068	0.068	0.000	0.000	0.000	0.000
58	A	57	ARG	1	0.784	0.857	26.595	0.107	0.107	0.000	0.000	0.000	0.000
59	A	58	ALA	0	-0.024	-0.006	23.279	0.002	0.002	0.000	0.000	0.000	0.000
60	A	59	ILE	0	0.021	-0.007	25.237	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	60	PRO	0	0.007	0.008	23.342	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	61	GLY	0	0.011	0.016	25.100	0.016	0.016	0.000	0.000	0.000	0.000
63	A	62	LEU	0	-0.013	-0.016	27.328	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	63	ASN	0	0.004	-0.005	24.789	0.008	0.008	0.000	0.000	0.000	0.000
65	A	64	ASP	-1	-0.732	-0.857	28.416	-0.156	-0.156	0.000	0.000	0.000	0.000
66	A	65	SER	0	-0.055	-0.026	31.043	0.009	0.009	0.000	0.000	0.000	0.000
67	A	66	HIS	1	0.836	0.902	32.895	0.138	0.138	0.000	0.000	0.000	0.000
68	A	67	ILE	0	-0.032	-0.008	33.328	0.009	0.009	0.000	0.000	0.000	0.000
69	A	68	HIS	0	0.041	0.027	33.415	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	69	VAL	0	-0.013	-0.007	30.947	0.008	0.008	0.000	0.000	0.000	0.000
71	A	70	ILE	0	0.023	0.008	33.475	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	71	ARG	1	0.901	0.949	27.579	0.131	0.131	0.000	0.000	0.000	0.000
73	A	72	GLY	0	0.034	0.008	34.233	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.038	-0.008	36.001	0.005	0.005	0.000	0.000	0.000	0.000
75	A	74	GLU	-1	-0.959	-0.966	37.806	-0.051	-0.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)