FMO DATABASE

FMODB ID: G6LG1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-597506.472124
FMO2-HF: Nuclear repulsion	562036.600591
FMO2-HF: Total energy	-35469.871532
FMO2-MP2: Total energy	-35572.934393

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.
-7.814	-3.142	0.174	-1.838	-3.007	0

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 : 0.042 / q_NPA : 0.018

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	-0.035	-0.022	2.873	-1.469	1.818	0.154	-1.270	-2.171	0.004
4	E	19	TRP	0	-0.042	0.041	4.349	0.351	0.494	0.000	-0.021	-0.122	0.000
5	E	20	PRO	0	0.005	-0.025	7.773	-0.132	-0.132	0.000	0.000	0.000	0.000
6	E	21	PRO	0	0.022	0.009	9.132	0.057	0.057	0.000	0.000	0.000	0.000
7	E	22	SER	0	0.049	0.012	10.045	0.050	0.050	0.000	0.000	0.000	0.000
8	E	23	GLU	-1	-0.825	-0.929	12.473	-0.206	-0.206	0.000	0.000	0.000	0.000
9	E	24	ASN	0	-0.068	-0.035	14.688	0.018	0.018	0.000	0.000	0.000	0.000
10	E	25	THR	0	0.019	0.007	9.854	0.024	0.024	0.000	0.000	0.000	0.000
11	E	26	ARG	1	0.861	0.913	13.002	0.346	0.346	0.000	0.000	0.000	0.000
12	E	27	LYS	1	0.993	1.009	15.052	0.120	0.120	0.000	0.000	0.000	0.000
13	E	28	MET	0	0.014	0.010	12.984	0.026	0.026	0.000	0.000	0.000	0.000
14	E	29	LEU	0	-0.050	-0.024	11.772	0.015	0.015	0.000	0.000	0.000	0.000
15	E	30	VAL	0	0.098	0.045	16.217	0.011	0.011	0.000	0.000	0.000	0.000
16	E	31	GLU	-1	-0.933	-0.938	19.547	-0.059	-0.059	0.000	0.000	0.000	0.000
17	E	32	ARG	1	0.900	0.946	16.096	0.170	0.170	0.000	0.000	0.000	0.000
18	E	33	MET	0	-0.032	-0.019	18.715	0.005	0.005	0.000	0.000	0.000	0.000
19	E	34	THR	0	0.062	0.012	21.201	0.012	0.012	0.000	0.000	0.000	0.000
20	E	35	ASN	0	-0.015	-0.020	22.278	0.012	0.012	0.000	0.000	0.000	0.000
21	E	36	ASN	0	-0.128	-0.059	20.999	-0.012	-0.012	0.000	0.000	0.000	0.000
22	E	37	LEU	0	0.020	0.024	24.147	0.007	0.007	0.000	0.000	0.000	0.000
23	E	38	SER	0	-0.046	-0.012	27.112	0.011	0.011	0.000	0.000	0.000	0.000
24	E	39	SER	0	-0.054	-0.026	27.091	0.011	0.011	0.000	0.000	0.000	0.000
25	E	40	PRO	0	-0.004	0.015	27.326	-0.005	-0.005	0.000	0.000	0.000	0.000
26	E	41	THR	0	0.067	0.025	24.065	0.007	0.007	0.000	0.000	0.000	0.000
27	E	42	ILE	0	-0.011	-0.026	24.733	-0.002	-0.002	0.000	0.000	0.000	0.000
28	E	43	PHE	0	-0.021	-0.023	20.575	-0.002	-0.002	0.000	0.000	0.000	0.000
29	E	44	THR	0	0.035	0.013	25.259	-0.005	-0.005	0.000	0.000	0.000	0.000
30	E	45	ARG	1	0.966	0.992	27.879	0.032	0.032	0.000	0.000	0.000	0.000
31	E	46	LYS	1	0.883	0.948	30.831	0.049	0.049	0.000	0.000	0.000	0.000
32	E	47	TYR	0	0.025	0.027	28.451	-0.002	-0.002	0.000	0.000	0.000	0.000
33	E	48	ARG	1	0.963	0.986	32.887	0.055	0.055	0.000	0.000	0.000	0.000
34	E	49	SER	0	0.012	0.004	30.928	-0.003	-0.003	0.000	0.000	0.000	0.000
35	E	50	LEU	0	0.010	0.011	29.880	0.004	0.004	0.000	0.000	0.000	0.000
36	E	51	SER	0	0.024	0.005	32.254	0.002	0.002	0.000	0.000	0.000	0.000
37	E	52	LYS	1	1.019	0.973	29.810	0.042	0.042	0.000	0.000	0.000	0.000
38	E	53	GLU	-1	-0.924	-0.937	29.898	-0.073	-0.073	0.000	0.000	0.000	0.000
39	E	54	GLU	-1	-0.885	-0.953	30.921	-0.098	-0.098	0.000	0.000	0.000	0.000
40	E	55	ALA	0	-0.088	-0.030	27.471	-0.009	-0.009	0.000	0.000	0.000	0.000
41	E	56	ALA	0	0.030	0.007	26.272	-0.012	-0.012	0.000	0.000	0.000	0.000
42	E	57	LYS	1	1.021	1.027	26.363	0.093	0.093	0.000	0.000	0.000	0.000
43	E	58	ASN	0	-0.025	-0.031	27.287	-0.015	-0.015	0.000	0.000	0.000	0.000
44	E	59	ALA	0	-0.037	-0.017	22.659	-0.016	-0.016	0.000	0.000	0.000	0.000
45	E	60	GLU	-1	-0.945	-0.979	22.380	-0.155	-0.155	0.000	0.000	0.000	0.000
46	E	61	GLU	-1	-0.919	-0.956	22.983	-0.160	-0.160	0.000	0.000	0.000	0.000
47	E	62	ILE	0	-0.067	-0.036	21.143	-0.019	-0.019	0.000	0.000	0.000	0.000
48	E	63	GLU	-1	-0.789	-0.850	16.531	-0.373	-0.373	0.000	0.000	0.000	0.000
49	E	64	ASP	-1	-0.859	-0.930	18.846	-0.293	-0.293	0.000	0.000	0.000	0.000
50	E	65	ALA	0	-0.003	0.000	20.633	-0.025	-0.025	0.000	0.000	0.000	0.000
51	E	66	ALA	0	-0.008	-0.011	17.881	-0.022	-0.022	0.000	0.000	0.000	0.000
52	E	67	PHE	0	-0.016	-0.015	13.287	-0.073	-0.073	0.000	0.000	0.000	0.000
53	E	68	THR	0	-0.003	-0.003	16.944	-0.045	-0.045	0.000	0.000	0.000	0.000
54	E	69	ILE	0	-0.047	-0.013	19.346	-0.017	-0.017	0.000	0.000	0.000	0.000
55	E	70	ALA	0	-0.003	-0.007	14.160	-0.030	-0.030	0.000	0.000	0.000	0.000
56	E	71	ASN	0	-0.010	-0.007	14.644	-0.169	-0.169	0.000	0.000	0.000	0.000
57	E	72	GLN	0	-0.002	0.005	15.754	-0.029	-0.029	0.000	0.000	0.000	0.000
58	E	73	HIS	0	-0.043	-0.046	13.189	0.077	0.077	0.000	0.000	0.000	0.000
59	E	74	TYR	0	0.027	-0.009	9.683	-0.013	-0.013	0.000	0.000	0.000	0.000
60	E	75	GLU	-1	-0.920	-0.958	14.244	-0.470	-0.470	0.000	0.000	0.000	0.000
61	E	76	LYS	1	0.838	0.929	16.796	0.412	0.412	0.000	0.000	0.000	0.000
62	E	77	GLU	-1	-0.953	-0.971	12.231	-0.689	-0.689	0.000	0.000	0.000	0.000
63	E	78	PRO	0	-0.085	-0.029	13.401	-0.063	-0.063	0.000	0.000	0.000	0.000
64	E	79	ASP	-1	-0.872	-0.927	11.143	-0.780	-0.780	0.000	0.000	0.000	0.000
65	E	80	GLY	0	-0.024	-0.019	7.866	-0.121	-0.121	0.000	0.000	0.000	0.000
66	E	81	ASP	-1	-0.869	-0.947	3.430	-6.448	-5.227	0.022	-0.538	-0.706	-0.004
67	E	82	GLY	0	0.016	0.001	5.372	-0.294	-0.321	-0.001	-0.005	0.034	0.000
68	E	83	SER	0	-0.042	-0.029	4.557	0.336	0.384	-0.001	-0.004	-0.042	0.000
69	E	84	SER	0	0.021	0.026	6.813	0.433	0.433	0.000	0.000	0.000	0.000
70	E	85	ALA	0	0.073	0.047	10.300	0.211	0.211	0.000	0.000	0.000	0.000
71	E	86	VAL	0	-0.006	0.001	6.419	0.232	0.232	0.000	0.000	0.000	0.000
72	E	87	GLN	0	-0.046	-0.035	8.111	0.357	0.357	0.000	0.000	0.000	0.000
73	E	88	LEU	0	-0.038	-0.004	11.569	0.156	0.156	0.000	0.000	0.000	0.000
74	E	89	TYR	0	0.036	-0.017	11.891	0.083	0.083	0.000	0.000	0.000	0.000
75	E	90	ALA	0	0.008	0.008	12.417	0.102	0.102	0.000	0.000	0.000	0.000
76	E	91	ARG	1	0.910	0.948	14.397	0.442	0.442	0.000	0.000	0.000	0.000
77	E	92	GLU	-1	-0.859	-0.944	17.137	-0.367	-0.367	0.000	0.000	0.000	0.000
78	E	93	CYS	0	0.017	0.013	16.669	0.053	0.053	0.000	0.000	0.000	0.000
79	E	94	SER	0	-0.047	-0.023	18.409	0.051	0.051	0.000	0.000	0.000	0.000
80	E	95	LYS	1	0.919	0.954	20.104	0.261	0.261	0.000	0.000	0.000	0.000
81	E	96	LEU	0	0.076	0.033	22.395	0.025	0.025	0.000	0.000	0.000	0.000
82	E	97	ILE	0	0.001	0.016	21.820	0.023	0.023	0.000	0.000	0.000	0.000
83	E	98	LEU	0	-0.060	-0.055	23.584	0.021	0.021	0.000	0.000	0.000	0.000
84	E	99	GLU	-1	-0.968	-0.971	26.313	-0.124	-0.124	0.000	0.000	0.000	0.000
85	E	100	ILE	0	-0.014	-0.001	27.126	0.012	0.012	0.000	0.000	0.000	0.000
86	E	101	LEU	0	-0.055	-0.032	26.938	0.011	0.011	0.000	0.000	0.000	0.000
87	E	102	LYS	1	0.888	0.942	28.070	0.135	0.135	0.000	0.000	0.000	0.000
88	E	103	LYS	1	0.945	1.003	32.136	0.122	0.122	0.000	0.000	0.000	0.000

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