FMO DATABASE

FMODB ID: 827QY

Calculation Name: 2C5J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2C5J

Chain ID: A

ChEMBL ID:

UniProt ID: Q03322

Base Structure: X-ray

Registration Date: 2023-03-13

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	87
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-483651.946143
FMO2-HF: Nuclear repulsion	447909.009488
FMO2-HF: Total energy	-35742.936654
FMO2-MP2: Total energy	-35848.075475

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:6:ASP)

Summations of interaction energy for fragment #1(A:6:ASP)

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.
-18.96	-24.62	35.842	-15.067	-15.115	0.16

Interaction energy analysis for fragmet #1(A:6:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.796 / q_NPA : -0.901

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	8	PHE	0	0.026	0.025	1.903	-25.980	-24.581	10.593	-5.698	-6.294	0.059
4	A	9	GLN	0	-0.043	-0.047	1.744	-54.686	-62.514	25.214	-8.971	-8.415	0.098
5	A	10	GLN	0	-0.088	-0.044	3.776	-12.661	-11.892	0.035	-0.398	-0.406	0.003
6	A	11	VAL	0	0.072	0.036	6.045	-5.865	-5.865	0.000	0.000	0.000	0.000
7	A	12	VAL	0	0.012	0.025	6.545	-6.095	-6.095	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.763	0.857	7.774	-30.535	-30.535	0.000	0.000	0.000	0.000
9	A	14	ASP	-1	-0.799	-0.882	9.743	24.527	24.527	0.000	0.000	0.000	0.000
10	A	15	THR	0	0.053	0.012	11.214	-2.976	-2.976	0.000	0.000	0.000	0.000
11	A	16	LYS	1	0.944	0.979	12.191	-24.666	-24.666	0.000	0.000	0.000	0.000
12	A	17	GLU	-1	-0.869	-0.916	12.911	19.960	19.960	0.000	0.000	0.000	0.000
13	A	18	GLN	0	-0.014	-0.001	15.539	-0.556	-0.556	0.000	0.000	0.000	0.000
14	A	19	LEU	0	0.055	0.026	15.799	-1.222	-1.222	0.000	0.000	0.000	0.000
15	A	20	ASN	0	-0.036	-0.020	17.326	-1.295	-1.295	0.000	0.000	0.000	0.000
16	A	21	ARG	1	0.828	0.903	15.357	-19.126	-19.126	0.000	0.000	0.000	0.000
17	A	22	ILE	0	0.064	0.040	20.524	-0.758	-0.758	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.017	0.016	22.617	-0.817	-0.817	0.000	0.000	0.000	0.000
19	A	24	ASN	0	-0.034	-0.027	23.310	-0.802	-0.802	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.101	-0.065	25.682	-0.484	-0.484	0.000	0.000	0.000	0.000
21	A	26	ILE	0	0.093	0.043	26.415	-0.406	-0.406	0.000	0.000	0.000	0.000
22	A	27	THR	0	-0.073	-0.042	27.701	-0.465	-0.465	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.905	0.952	26.385	-11.679	-11.679	0.000	0.000	0.000	0.000
24	A	29	HIS	1	0.845	0.941	31.290	-10.076	-10.076	0.000	0.000	0.000	0.000
25	A	30	ASN	0	0.009	0.008	31.578	-0.383	-0.383	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.118	-0.057	34.542	-0.174	-0.174	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.039	-0.005	36.501	-0.208	-0.208	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.005	-0.008	38.272	-0.073	-0.073	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.984	-0.999	41.038	7.440	7.440	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.880	-0.939	36.513	9.019	9.019	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.847	-0.941	32.184	10.299	10.299	0.000	0.000	0.000	0.000
32	A	37	GLN	0	-0.111	-0.040	31.179	0.007	0.007	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.947	-0.975	31.565	9.424	9.424	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.960	-0.976	30.576	9.844	9.844	0.000	0.000	0.000	0.000
35	A	40	GLU	-1	-0.757	-0.891	28.751	10.523	10.523	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.033	-0.011	26.234	0.651	0.651	0.000	0.000	0.000	0.000
37	A	42	GLN	0	0.033	0.021	25.674	0.637	0.637	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.837	-0.903	25.897	11.897	11.897	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.007	-0.007	21.486	0.697	0.697	0.000	0.000	0.000	0.000
40	A	45	LEU	0	-0.068	-0.032	21.165	0.928	0.928	0.000	0.000	0.000	0.000
41	A	46	LYS	1	0.869	0.919	21.127	-10.937	-10.937	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.888	-0.934	19.274	15.669	15.669	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.079	-0.036	16.251	1.474	1.474	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.948	-0.981	16.706	15.166	15.166	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.845	-0.913	17.294	17.194	17.194	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.021	-0.029	12.505	1.435	1.435	0.000	0.000	0.000	0.000
47	A	52	ILE	0	-0.046	-0.025	12.898	2.364	2.364	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.011	0.010	13.601	1.176	1.176	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.847	-0.908	12.140	21.938	21.938	0.000	0.000	0.000	0.000
50	A	55	LEU	0	-0.062	-0.018	7.663	2.808	2.808	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.872	-0.929	10.593	23.775	23.775	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.736	0.833	13.245	-19.018	-19.018	0.000	0.000	0.000	0.000
53	A	58	SER	0	-0.053	-0.034	8.408	1.521	1.521	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.015	0.006	9.147	0.751	0.751	0.000	0.000	0.000	0.000
55	A	60	ILE	0	-0.058	-0.029	10.798	-1.294	-1.294	0.000	0.000	0.000	0.000
56	A	61	VAL	0	-0.023	-0.008	11.748	-1.214	-1.214	0.000	0.000	0.000	0.000
57	A	62	MET	0	-0.008	0.006	7.783	1.348	1.348	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.987	0.989	10.831	-22.405	-22.405	0.000	0.000	0.000	0.000
59	A	64	ARG	1	0.805	0.908	13.884	-21.115	-21.115	0.000	0.000	0.000	0.000
60	A	65	ASP	-1	-0.787	-0.881	12.428	21.940	21.940	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.918	-0.970	11.202	27.032	27.032	0.000	0.000	0.000	0.000
62	A	67	ASN	0	-0.074	-0.049	14.468	-1.806	-1.806	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.927	-0.964	17.674	15.659	15.659	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.833	-0.876	15.773	18.445	18.445	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.013	-0.007	17.505	-1.003	-1.003	0.000	0.000	0.000	0.000
66	A	71	SER	0	0.018	-0.016	19.696	-0.742	-0.742	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.013	0.005	21.333	-0.794	-0.794	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.790	0.858	16.139	-18.837	-18.837	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.894	-0.936	23.050	12.392	12.392	0.000	0.000	0.000	0.000
70	A	75	ALA	0	-0.017	-0.006	25.707	-0.700	-0.700	0.000	0.000	0.000	0.000
71	A	76	GLN	0	-0.019	-0.010	23.259	-0.342	-0.342	0.000	0.000	0.000	0.000
72	A	77	VAL	0	0.005	-0.004	26.120	-0.580	-0.580	0.000	0.000	0.000	0.000
73	A	78	LYS	1	0.941	0.973	28.743	-10.069	-10.069	0.000	0.000	0.000	0.000
74	A	79	ASN	0	0.028	0.015	30.795	-0.707	-0.707	0.000	0.000	0.000	0.000
75	A	80	ILE	0	0.012	0.005	28.662	-0.365	-0.365	0.000	0.000	0.000	0.000
76	A	81	LYS	1	0.937	0.973	31.659	-10.404	-10.404	0.000	0.000	0.000	0.000
77	A	82	GLN	0	0.021	0.014	35.046	-0.157	-0.157	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.030	-0.025	35.350	-0.489	-0.489	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.012	0.003	36.736	-0.254	-0.254	0.000	0.000	0.000	0.000
80	A	85	ASP	-1	-0.840	-0.920	38.635	7.915	7.915	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.009	-0.003	40.722	-0.236	-0.236	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.039	-0.022	40.570	-0.204	-0.204	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.835	0.906	40.395	-8.030	-8.030	0.000	0.000	0.000	0.000
84	A	89	LEU	0	0.058	0.045	44.865	-0.150	-0.150	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.895	0.943	44.692	-7.151	-7.151	0.000	0.000	0.000	0.000
86	A	91	PHE	0	-0.071	-0.025	46.706	-0.106	-0.106	0.000	0.000	0.000	0.000
87	A	92	ASP	-1	-0.997	-0.994	48.581	6.282	6.282	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:ASP)