FMO DATABASE

FMODB ID: 858MY

Calculation Name: 4M70-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M70

Chain ID: E

ChEMBL ID:

UniProt ID: I7JSB1

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	88
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-598403.981201
FMO2-HF: Nuclear repulsion	562933.515399
FMO2-HF: Total energy	-35470.465802
FMO2-MP2: Total energy	-35573.539462

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:16:ILE)

Summations of interaction energy for fragment #1(E:16:ILE)

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.
-7.877	-3.405	0.213	-1.722	-2.961	0.001

Interaction energy analysis for fragmet #1(E:16:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	18	LEU	0	-0.030	-0.016	2.875	-1.406	1.935	0.194	-1.319	-2.216	0.003
4	E	19	TRP	0	-0.025	0.047	4.454	0.408	0.550	-0.001	-0.018	-0.123	0.000
5	E	20	PRO	0	0.006	-0.012	7.883	-0.157	-0.157	0.000	0.000	0.000	0.000
6	E	21	PRO	0	0.030	0.003	9.178	0.055	0.055	0.000	0.000	0.000	0.000
7	E	22	SER	0	0.043	0.024	10.102	0.053	0.053	0.000	0.000	0.000	0.000
8	E	23	GLU	-1	-0.824	-0.927	12.473	-0.213	-0.213	0.000	0.000	0.000	0.000
9	E	24	ASN	0	-0.069	-0.036	14.695	0.016	0.016	0.000	0.000	0.000	0.000
10	E	25	THR	0	0.015	-0.006	9.765	0.027	0.027	0.000	0.000	0.000	0.000
11	E	26	ARG	1	0.828	0.877	13.022	0.347	0.347	0.000	0.000	0.000	0.000
12	E	27	LYS	1	0.993	1.008	15.115	0.120	0.120	0.000	0.000	0.000	0.000
13	E	28	MET	0	-0.001	0.004	12.761	0.029	0.029	0.000	0.000	0.000	0.000
14	E	29	LEU	0	-0.038	-0.020	11.872	0.018	0.018	0.000	0.000	0.000	0.000
15	E	30	VAL	0	0.092	0.044	16.302	0.012	0.012	0.000	0.000	0.000	0.000
16	E	31	GLU	-1	-0.938	-0.953	19.606	-0.053	-0.053	0.000	0.000	0.000	0.000
17	E	32	ARG	1	0.887	0.937	16.147	0.168	0.168	0.000	0.000	0.000	0.000
18	E	33	MET	0	-0.019	-0.006	18.926	0.003	0.003	0.000	0.000	0.000	0.000
19	E	34	THR	0	0.063	0.025	21.316	0.012	0.012	0.000	0.000	0.000	0.000
20	E	35	ASN	0	-0.020	-0.006	22.570	0.016	0.016	0.000	0.000	0.000	0.000
21	E	36	ASN	0	-0.096	-0.041	20.701	-0.010	-0.010	0.000	0.000	0.000	0.000
22	E	37	LEU	0	0.039	0.036	24.266	0.008	0.008	0.000	0.000	0.000	0.000
23	E	38	SER	0	-0.021	-0.024	27.237	0.011	0.011	0.000	0.000	0.000	0.000
24	E	39	SER	0	-0.066	-0.026	27.117	0.010	0.010	0.000	0.000	0.000	0.000
25	E	40	PRO	0	-0.005	0.018	27.433	-0.005	-0.005	0.000	0.000	0.000	0.000
26	E	41	THR	0	0.055	0.016	24.036	0.008	0.008	0.000	0.000	0.000	0.000
27	E	42	ILE	0	0.001	-0.017	24.680	-0.003	-0.003	0.000	0.000	0.000	0.000
28	E	43	PHE	0	-0.001	-0.013	20.830	-0.002	-0.002	0.000	0.000	0.000	0.000
29	E	44	THR	0	0.033	0.010	25.231	-0.006	-0.006	0.000	0.000	0.000	0.000
30	E	45	ARG	1	0.938	0.985	27.837	0.029	0.029	0.000	0.000	0.000	0.000
31	E	46	LYS	1	0.902	0.953	30.798	0.046	0.046	0.000	0.000	0.000	0.000
32	E	47	TYR	0	0.019	0.021	27.961	-0.002	-0.002	0.000	0.000	0.000	0.000
33	E	48	ARG	1	0.971	0.991	32.838	0.055	0.055	0.000	0.000	0.000	0.000
34	E	49	SER	0	0.004	-0.001	31.117	-0.003	-0.003	0.000	0.000	0.000	0.000
35	E	50	LEU	0	0.016	0.013	30.024	0.003	0.003	0.000	0.000	0.000	0.000
36	E	51	SER	0	0.035	0.007	32.363	0.002	0.002	0.000	0.000	0.000	0.000
37	E	52	LYS	1	0.941	0.940	27.694	0.054	0.054	0.000	0.000	0.000	0.000
38	E	53	GLU	-1	-0.913	-0.935	29.985	-0.072	-0.072	0.000	0.000	0.000	0.000
39	E	54	GLU	-1	-0.790	-0.890	31.016	-0.106	-0.106	0.000	0.000	0.000	0.000
40	E	55	ALA	0	-0.086	-0.025	27.625	-0.009	-0.009	0.000	0.000	0.000	0.000
41	E	56	ALA	0	0.033	0.009	26.364	-0.012	-0.012	0.000	0.000	0.000	0.000
42	E	57	LYS	1	0.881	0.944	26.462	0.100	0.100	0.000	0.000	0.000	0.000
43	E	58	ASN	0	-0.045	-0.044	27.449	-0.016	-0.016	0.000	0.000	0.000	0.000
44	E	59	ALA	0	-0.037	-0.016	22.792	-0.017	-0.017	0.000	0.000	0.000	0.000
45	E	60	GLU	-1	-0.924	-0.971	22.500	-0.158	-0.158	0.000	0.000	0.000	0.000
46	E	61	GLU	-1	-0.890	-0.945	23.094	-0.164	-0.164	0.000	0.000	0.000	0.000
47	E	62	ILE	0	-0.062	-0.037	21.289	-0.020	-0.020	0.000	0.000	0.000	0.000
48	E	63	GLU	-1	-0.779	-0.841	16.427	-0.388	-0.388	0.000	0.000	0.000	0.000
49	E	64	ASP	-1	-0.815	-0.894	18.977	-0.309	-0.309	0.000	0.000	0.000	0.000
50	E	65	ALA	0	-0.008	0.002	20.762	-0.026	-0.026	0.000	0.000	0.000	0.000
51	E	66	ALA	0	0.009	-0.003	18.086	-0.023	-0.023	0.000	0.000	0.000	0.000
52	E	67	PHE	0	-0.018	-0.016	13.386	-0.076	-0.076	0.000	0.000	0.000	0.000
53	E	68	THR	0	-0.005	-0.007	17.082	-0.046	-0.046	0.000	0.000	0.000	0.000
54	E	69	ILE	0	-0.046	-0.013	19.321	-0.018	-0.018	0.000	0.000	0.000	0.000
55	E	70	ALA	0	0.000	-0.002	14.370	-0.031	-0.031	0.000	0.000	0.000	0.000
56	E	71	ASN	0	0.002	-0.003	14.735	-0.177	-0.177	0.000	0.000	0.000	0.000
57	E	72	GLN	0	-0.029	-0.006	15.888	-0.015	-0.015	0.000	0.000	0.000	0.000
58	E	73	HIS	0	-0.070	-0.049	13.734	0.088	0.088	0.000	0.000	0.000	0.000
59	E	74	TYR	0	0.034	0.000	9.822	-0.068	-0.068	0.000	0.000	0.000	0.000
60	E	75	GLU	-1	-0.885	-0.943	14.291	-0.468	-0.468	0.000	0.000	0.000	0.000
61	E	76	LYS	1	0.790	0.900	16.835	0.475	0.475	0.000	0.000	0.000	0.000
62	E	77	GLU	-1	-0.834	-0.876	11.957	-0.858	-0.858	0.000	0.000	0.000	0.000
63	E	78	PRO	0	-0.064	-0.023	13.433	-0.070	-0.070	0.000	0.000	0.000	0.000
64	E	79	ASP	-1	-0.879	-0.936	11.532	-0.768	-0.768	0.000	0.000	0.000	0.000
65	E	80	GLY	0	-0.038	-0.024	7.879	-0.124	-0.124	0.000	0.000	0.000	0.000
66	E	81	ASP	-1	-0.824	-0.889	3.365	-6.593	-5.663	0.021	-0.380	-0.570	-0.002
67	E	82	GLY	0	0.025	0.006	5.402	-0.373	-0.373	0.000	0.000	0.000	0.000
68	E	83	SER	0	-0.066	-0.072	4.309	0.482	0.541	-0.001	-0.005	-0.052	0.000
69	E	84	SER	0	-0.061	-0.049	6.760	0.375	0.375	0.000	0.000	0.000	0.000
70	E	85	ALA	0	0.056	0.033	10.266	0.225	0.225	0.000	0.000	0.000	0.000
71	E	86	VAL	0	-0.002	0.000	6.598	0.244	0.244	0.000	0.000	0.000	0.000
72	E	87	GLN	0	-0.051	-0.033	7.951	0.437	0.437	0.000	0.000	0.000	0.000
73	E	88	LEU	0	-0.037	-0.004	11.541	0.163	0.163	0.000	0.000	0.000	0.000
74	E	89	TYR	0	0.043	-0.017	12.067	0.086	0.086	0.000	0.000	0.000	0.000
75	E	90	ALA	0	0.013	0.015	12.530	0.108	0.108	0.000	0.000	0.000	0.000
76	E	91	ARG	1	0.920	0.964	14.581	0.459	0.459	0.000	0.000	0.000	0.000
77	E	92	GLU	-1	-0.873	-0.947	17.118	-0.366	-0.366	0.000	0.000	0.000	0.000
78	E	93	CYS	0	0.006	0.006	16.867	0.055	0.055	0.000	0.000	0.000	0.000
79	E	94	SER	0	-0.056	-0.043	17.974	0.050	0.050	0.000	0.000	0.000	0.000
80	E	95	LYS	1	0.914	0.957	20.193	0.260	0.260	0.000	0.000	0.000	0.000
81	E	96	LEU	0	0.059	0.019	22.578	0.026	0.026	0.000	0.000	0.000	0.000
82	E	97	ILE	0	0.013	0.018	21.878	0.024	0.024	0.000	0.000	0.000	0.000
83	E	98	LEU	0	-0.056	-0.047	23.504	0.022	0.022	0.000	0.000	0.000	0.000
84	E	99	GLU	-1	-0.883	-0.920	26.333	-0.124	-0.124	0.000	0.000	0.000	0.000
85	E	100	ILE	0	-0.012	-0.002	27.556	0.012	0.012	0.000	0.000	0.000	0.000
86	E	101	LEU	0	-0.046	-0.026	26.804	0.011	0.011	0.000	0.000	0.000	0.000
87	E	102	LYS	1	0.874	0.940	28.243	0.132	0.132	0.000	0.000	0.000	0.000
88	E	103	LYS	1	0.852	0.946	32.089	0.134	0.134	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:16:ILE)