FMO DATABASE

FMODB ID: K94Y3

Calculation Name: 3MA5-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MA5

Chain ID: D

ChEMBL ID:

UniProt ID: Q2S6C5

Base Structure: X-ray

Registration Date: 2023-09-20

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	68
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-404725.016143
FMO2-HF: Nuclear repulsion	377826.674061
FMO2-HF: Total energy	-26898.342082
FMO2-MP2: Total energy	-26978.418697

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(D:78:SER)

Summations of interaction energy for fragment #1(D:78: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.
-5.211	-1.534	0.176	-1.527	-2.325	-0.002

Interaction energy analysis for fragmet #1(D:78:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : 0.000

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	D	80	ALA	0	-0.023	-0.016	2.858	-2.556	0.055	0.054	-1.185	-1.480	0.000
4	D	81	LEU	0	-0.002	0.007	4.212	-0.221	0.131	-0.001	-0.088	-0.263	0.000
5	D	82	ALA	0	0.066	0.027	5.919	0.240	0.240	0.000	0.000	0.000	0.000
6	D	83	LEU	0	-0.091	-0.024	8.424	0.048	0.048	0.000	0.000	0.000	0.000
7	D	84	PHE	0	0.006	-0.020	7.380	0.010	0.010	0.000	0.000	0.000	0.000
8	D	85	GLU	-1	-0.813	-0.886	9.685	-0.397	-0.397	0.000	0.000	0.000	0.000
9	D	86	GLU	-1	-0.831	-0.904	12.388	0.227	0.227	0.000	0.000	0.000	0.000
10	D	87	LEU	0	-0.058	-0.028	14.223	-0.013	-0.013	0.000	0.000	0.000	0.000
11	D	88	VAL	0	-0.037	-0.015	14.884	-0.024	-0.024	0.000	0.000	0.000	0.000
12	D	89	GLU	-1	-0.990	-0.994	16.882	0.051	0.051	0.000	0.000	0.000	0.000
13	D	90	THR	0	-0.082	-0.049	18.568	-0.002	-0.002	0.000	0.000	0.000	0.000
14	D	91	ASP	-1	-0.966	-0.982	19.221	0.111	0.111	0.000	0.000	0.000	0.000
15	D	92	PRO	0	0.001	0.010	20.186	-0.013	-0.013	0.000	0.000	0.000	0.000
16	D	93	ASP	-1	-0.899	-0.940	21.221	0.011	0.011	0.000	0.000	0.000	0.000
17	D	94	TYR	0	-0.034	-0.009	18.852	-0.001	-0.001	0.000	0.000	0.000	0.000
18	D	95	VAL	0	0.013	-0.002	19.254	-0.009	-0.009	0.000	0.000	0.000	0.000
19	D	96	GLY	0	-0.019	-0.010	18.711	-0.017	-0.017	0.000	0.000	0.000	0.000
20	D	97	THR	0	-0.018	-0.021	13.825	-0.010	-0.010	0.000	0.000	0.000	0.000
21	D	98	TYR	0	-0.021	-0.015	13.963	-0.049	-0.049	0.000	0.000	0.000	0.000
22	D	99	TYR	0	-0.019	-0.002	14.896	-0.054	-0.054	0.000	0.000	0.000	0.000
23	D	100	HIS	0	-0.001	-0.019	11.337	-0.069	-0.069	0.000	0.000	0.000	0.000
24	D	101	LEU	0	0.028	0.025	8.385	-0.109	-0.109	0.000	0.000	0.000	0.000
25	D	102	GLY	0	0.082	0.027	9.559	-0.174	-0.174	0.000	0.000	0.000	0.000
26	D	103	LYS	1	0.784	0.887	11.297	0.245	0.245	0.000	0.000	0.000	0.000
27	D	104	LEU	0	-0.068	-0.024	3.798	-0.160	-0.026	0.000	-0.023	-0.110	0.000
28	D	105	TYR	0	-0.011	-0.043	6.692	-0.489	-0.489	0.000	0.000	0.000	0.000
29	D	106	GLU	-1	-0.747	-0.850	8.469	-0.384	-0.384	0.000	0.000	0.000	0.000
30	D	107	ARG	1	0.863	0.939	7.662	0.632	0.632	0.000	0.000	0.000	0.000
31	D	108	LEU	0	-0.096	-0.052	2.799	-1.379	-0.799	0.123	-0.231	-0.472	-0.002
32	D	109	ASP	-1	-0.929	-0.963	7.163	-0.822	-0.822	0.000	0.000	0.000	0.000
33	D	110	ARG	1	0.833	0.918	8.214	0.812	0.812	0.000	0.000	0.000	0.000
34	D	111	THR	0	0.025	-0.023	11.266	-0.007	-0.007	0.000	0.000	0.000	0.000
35	D	112	ASP	-1	-0.908	-0.932	14.203	-0.271	-0.271	0.000	0.000	0.000	0.000
36	D	113	ASP	-1	-0.804	-0.904	12.776	-0.354	-0.354	0.000	0.000	0.000	0.000
37	D	114	ALA	0	-0.037	-0.011	12.347	0.024	0.024	0.000	0.000	0.000	0.000
38	D	115	ILE	0	-0.018	-0.009	13.788	0.044	0.044	0.000	0.000	0.000	0.000
39	D	116	ASP	-1	-0.886	-0.938	17.530	-0.143	-0.143	0.000	0.000	0.000	0.000
40	D	117	THR	0	-0.050	-0.030	13.670	0.020	0.020	0.000	0.000	0.000	0.000
41	D	118	TYR	0	-0.035	-0.028	14.619	0.027	0.027	0.000	0.000	0.000	0.000
42	D	119	ALA	0	0.000	0.007	16.366	0.026	0.026	0.000	0.000	0.000	0.000
43	D	120	GLN	0	-0.003	0.003	18.830	0.006	0.006	0.000	0.000	0.000	0.000
44	D	121	GLY	0	0.058	0.028	19.499	0.016	0.016	0.000	0.000	0.000	0.000
45	D	122	ILE	0	-0.044	-0.036	20.572	0.015	0.015	0.000	0.000	0.000	0.000
46	D	123	GLU	-1	-0.884	-0.941	23.904	-0.063	-0.063	0.000	0.000	0.000	0.000
47	D	124	VAL	0	0.034	0.042	22.030	0.009	0.009	0.000	0.000	0.000	0.000
48	D	125	ALA	0	-0.028	-0.017	23.485	0.008	0.008	0.000	0.000	0.000	0.000
49	D	126	ARG	1	0.710	0.850	25.370	0.054	0.054	0.000	0.000	0.000	0.000
50	D	127	GLU	-1	-0.921	-0.960	28.363	-0.028	-0.028	0.000	0.000	0.000	0.000
51	D	128	GLU	-1	-0.921	-0.962	26.379	0.005	0.005	0.000	0.000	0.000	0.000
52	D	129	GLY	0	-0.026	-0.003	26.233	0.003	0.003	0.000	0.000	0.000	0.000
53	D	130	THR	0	-0.070	-0.058	26.828	0.001	0.001	0.000	0.000	0.000	0.000
54	D	131	GLN	0	0.071	0.009	27.466	-0.009	-0.009	0.000	0.000	0.000	0.000
55	D	132	LYS	1	0.728	0.868	22.413	0.043	0.043	0.000	0.000	0.000	0.000
56	D	133	ASP	-1	-0.780	-0.860	23.077	-0.038	-0.038	0.000	0.000	0.000	0.000
57	D	134	LEU	0	0.043	0.018	23.299	-0.012	-0.012	0.000	0.000	0.000	0.000
58	D	135	SER	0	-0.058	-0.024	25.409	-0.007	-0.007	0.000	0.000	0.000	0.000
59	D	136	GLU	-1	-0.829	-0.910	20.534	-0.079	-0.079	0.000	0.000	0.000	0.000
60	D	137	LEU	0	0.023	0.005	18.752	-0.021	-0.021	0.000	0.000	0.000	0.000
61	D	138	GLN	0	-0.052	-0.024	21.096	-0.013	-0.013	0.000	0.000	0.000	0.000
62	D	139	ASP	-1	-0.929	-0.965	22.602	-0.113	-0.113	0.000	0.000	0.000	0.000
63	D	140	ALA	0	-0.083	-0.043	17.491	-0.014	-0.014	0.000	0.000	0.000	0.000
64	D	141	LYS	1	0.869	0.916	18.971	0.122	0.122	0.000	0.000	0.000	0.000
65	D	142	LEU	0	0.019	0.017	20.275	-0.010	-0.010	0.000	0.000	0.000	0.000
66	D	143	LYS	1	0.797	0.890	16.577	0.296	0.296	0.000	0.000	0.000	0.000
67	D	144	ALA	0	-0.058	-0.012	16.817	-0.023	-0.023	0.000	0.000	0.000	0.000
68	D	145	GLU	-1	-0.883	-0.921	18.214	-0.160	-0.160	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:78:SER)