FMO DATABASE

FMODB ID: 1N93Z

Calculation Name: 3CE7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CE7

Chain ID: A

ChEMBL ID:

UniProt ID: D0VWT5

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	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	90
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-640770.874325
FMO2-HF: Nuclear repulsion	604674.33492
FMO2-HF: Total energy	-36096.539405
FMO2-MP2: Total energy	-36201.364249

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:12:VAL)

Summations of interaction energy for fragment #1(A:12:VAL)

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.
-12.246	-4.443	4.224	-3.609	-8.418	-0.009

Interaction energy analysis for fragmet #1(A:12:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : 0.002

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	14	ASP	-1	-0.796	-0.896	2.771	-5.917	-2.561	0.409	-1.524	-2.242	0.002
4	A	15	THR	0	0.040	0.023	3.586	1.017	1.174	0.007	0.062	-0.226	0.000
5	A	16	ASP	-1	-0.920	-0.956	4.512	0.241	0.423	-0.001	-0.007	-0.173	0.000
6	A	17	ILE	0	0.061	0.026	5.179	-0.221	-0.153	-0.001	0.000	-0.067	0.000
7	A	18	ASN	0	-0.029	0.001	6.940	0.091	0.091	0.000	0.000	0.000	0.000
8	A	19	ALA	0	-0.011	0.006	2.224	-0.259	-0.015	1.571	-0.617	-1.199	-0.001
9	A	20	VAL	0	0.042	0.026	2.598	-2.525	-0.505	0.684	-0.951	-1.752	-0.006
10	A	21	THR	0	0.008	-0.010	3.401	0.581	0.516	0.012	0.190	-0.137	0.000
11	A	22	ASN	0	-0.107	-0.070	5.195	0.180	0.180	0.000	0.000	0.000	0.000
12	A	23	TYR	0	-0.017	-0.004	2.582	-1.280	0.010	0.903	-0.532	-1.661	-0.002
13	A	24	ILE	0	0.068	0.031	4.855	0.116	0.164	-0.001	-0.007	-0.040	0.000
14	A	25	VAL	0	0.001	0.001	7.645	0.080	0.080	0.000	0.000	0.000	0.000
15	A	26	GLY	0	-0.023	-0.008	8.358	0.016	0.016	0.000	0.000	0.000	0.000
16	A	27	MET	0	-0.039	-0.013	7.958	-0.016	-0.016	0.000	0.000	0.000	0.000
17	A	28	CYS	0	0.022	0.038	10.626	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	29	GLN	0	0.008	-0.009	12.789	0.064	0.064	0.000	0.000	0.000	0.000
19	A	30	LYS	1	0.829	0.930	11.418	-0.632	-0.632	0.000	0.000	0.000	0.000
20	A	31	PHE	0	0.099	0.063	14.525	0.004	0.004	0.000	0.000	0.000	0.000
21	A	32	LEU	0	-0.045	-0.009	17.283	-0.020	-0.020	0.000	0.000	0.000	0.000
22	A	33	GLN	0	-0.037	-0.012	19.743	0.044	0.044	0.000	0.000	0.000	0.000
23	A	34	LYS	1	0.899	0.929	21.280	-0.127	-0.127	0.000	0.000	0.000	0.000
24	A	35	GLY	0	-0.054	-0.042	20.990	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	36	GLU	-1	-0.825	-0.895	20.573	0.088	0.088	0.000	0.000	0.000	0.000
26	A	37	LYS	1	0.838	0.922	18.729	-0.105	-0.105	0.000	0.000	0.000	0.000
27	A	38	VAL	0	0.070	0.040	14.511	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	39	THR	0	-0.066	-0.029	14.898	0.034	0.034	0.000	0.000	0.000	0.000
29	A	40	PRO	0	0.073	0.019	11.775	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	41	SER	0	-0.009	-0.006	13.938	-0.030	-0.030	0.000	0.000	0.000	0.000
31	A	42	SER	0	-0.031	-0.012	17.307	0.008	0.008	0.000	0.000	0.000	0.000
32	A	43	LYS	1	0.919	0.964	18.474	0.080	0.080	0.000	0.000	0.000	0.000
33	A	44	LEU	0	0.056	0.015	15.799	0.022	0.022	0.000	0.000	0.000	0.000
34	A	45	GLU	-1	-0.872	-0.944	19.874	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	46	GLU	-1	-1.042	-1.020	22.938	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	47	LEU	0	-0.083	-0.021	18.109	0.019	0.019	0.000	0.000	0.000	0.000
37	A	48	ARG	1	0.814	0.901	22.474	-0.064	-0.064	0.000	0.000	0.000	0.000
38	A	49	THR	0	0.105	0.043	21.490	0.026	0.026	0.000	0.000	0.000	0.000
39	A	50	ARG	1	0.818	0.895	18.251	-0.200	-0.200	0.000	0.000	0.000	0.000
40	A	51	GLU	-1	-0.906	-0.939	23.855	0.030	0.030	0.000	0.000	0.000	0.000
41	A	52	ASP	-1	-0.900	-0.932	26.512	0.074	0.074	0.000	0.000	0.000	0.000
42	A	53	ARG	1	0.792	0.889	26.696	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	54	LEU	0	-0.066	-0.042	25.736	0.010	0.010	0.000	0.000	0.000	0.000
44	A	55	TRP	0	0.019	-0.005	15.945	0.016	0.016	0.000	0.000	0.000	0.000
45	A	56	ASP	-1	-0.846	-0.917	23.277	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	57	CYS	0	0.020	-0.007	22.771	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	58	LEU	0	-0.011	0.005	22.684	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	59	ASP	-1	-0.777	-0.891	19.918	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	60	THR	0	-0.006	0.003	18.137	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	61	VAL	0	0.005	0.010	17.793	-0.032	-0.032	0.000	0.000	0.000	0.000
51	A	62	GLU	-1	-0.926	-0.972	18.221	-0.058	-0.058	0.000	0.000	0.000	0.000
52	A	63	PHE	0	-0.027	-0.015	10.968	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	64	VAL	0	-0.005	-0.015	13.332	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	65	LEU	0	0.019	0.021	13.708	-0.070	-0.070	0.000	0.000	0.000	0.000
55	A	66	ASP	-1	-0.868	-0.936	11.840	-0.085	-0.085	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.101	-0.067	8.771	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	68	GLU	-1	-0.845	-0.928	9.334	-0.674	-0.674	0.000	0.000	0.000	0.000
58	A	69	GLU	-1	-0.983	-0.989	11.429	-0.304	-0.304	0.000	0.000	0.000	0.000
59	A	70	ILE	0	-0.093	-0.041	5.409	0.000	0.000	0.000	0.000	0.000	0.000
60	A	71	PHE	0	-0.062	-0.053	2.553	-1.344	-0.841	0.641	-0.223	-0.921	-0.002
61	A	72	ASP	-1	-0.922	-0.940	7.213	-1.261	-1.261	0.000	0.000	0.000	0.000
62	A	73	VAL	0	-0.085	-0.047	9.450	-0.044	-0.044	0.000	0.000	0.000	0.000
63	A	74	THR	0	-0.011	-0.009	12.166	0.073	0.073	0.000	0.000	0.000	0.000
64	A	75	VAL	0	-0.060	-0.040	14.104	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	76	PRO	0	-0.027	-0.004	16.709	0.036	0.036	0.000	0.000	0.000	0.000
66	A	77	ASP	-1	-0.839	-0.915	20.365	-0.219	-0.219	0.000	0.000	0.000	0.000
67	A	78	GLU	-1	-0.927	-0.978	22.655	-0.243	-0.243	0.000	0.000	0.000	0.000
68	A	79	VAL	0	-0.068	-0.024	17.164	0.012	0.012	0.000	0.000	0.000	0.000
69	A	80	ALA	0	0.035	0.010	18.458	0.007	0.007	0.000	0.000	0.000	0.000
70	A	81	ASP	-1	-0.948	-0.969	19.435	-0.146	-0.146	0.000	0.000	0.000	0.000
71	A	82	ASN	0	-0.173	-0.101	21.484	0.036	0.036	0.000	0.000	0.000	0.000
72	A	83	PHE	0	-0.019	0.011	14.595	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	84	GLN	0	0.024	0.011	18.842	0.042	0.042	0.000	0.000	0.000	0.000
74	A	85	THR	0	-0.088	-0.063	16.643	0.024	0.024	0.000	0.000	0.000	0.000
75	A	86	LEU	0	0.053	0.013	11.567	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	87	GLN	0	-0.086	-0.054	10.485	0.004	0.004	0.000	0.000	0.000	0.000
77	A	88	GLU	-1	-0.768	-0.859	12.286	-0.267	-0.267	0.000	0.000	0.000	0.000
78	A	89	ILE	0	0.026	0.028	10.482	-0.061	-0.061	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.006	-0.017	7.806	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	91	ASP	-1	-0.856	-0.933	8.887	-0.627	-0.627	0.000	0.000	0.000	0.000
81	A	92	PHE	0	-0.004	0.004	11.422	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	93	VAL	0	0.033	0.025	6.335	-0.062	-0.062	0.000	0.000	0.000	0.000
83	A	94	VAL	0	-0.013	-0.006	6.486	-0.130	-0.130	0.000	0.000	0.000	0.000
84	A	95	SER	0	-0.090	-0.049	8.550	0.042	0.042	0.000	0.000	0.000	0.000
85	A	96	GLU	-1	-0.782	-0.882	11.423	-0.575	-0.575	0.000	0.000	0.000	0.000
86	A	97	ARG	1	0.814	0.909	6.986	2.109	2.109	0.000	0.000	0.000	0.000
87	A	98	ALA	0	-0.047	-0.026	9.910	0.023	0.023	0.000	0.000	0.000	0.000
88	A	99	LYS	1	0.738	0.871	11.618	0.720	0.720	0.000	0.000	0.000	0.000
89	A	100	ALA	0	-0.017	-0.010	15.026	-0.031	-0.031	0.000	0.000	0.000	0.000
90	A	101	GLY	0	-0.052	-0.021	16.694	0.064	0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:VAL)