FMO DATABASE

FMODB ID: 4NMJN

Calculation Name: 3JRZ-A-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3JRZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q84B82

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	105
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-809464.808206
FMO2-HF: Nuclear repulsion	768386.107935
FMO2-HF: Total energy	-41078.700272
FMO2-MP2: Total energy	-41199.213034

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:1:ACE )

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

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.
-3.94	-3.482	3.174	-1.885	-1.746	-0.007

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.030

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	3	GLN	0	-0.024	-0.008	3.818	1.338	1.996	-0.006	-0.253	-0.399	0.000
4	A	4	PHE	0	-0.036	-0.040	6.812	0.020	0.020	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.023	-0.012	3.554	0.105	0.283	0.009	-0.079	-0.109	0.000
6	A	6	LEU	0	-0.031	-0.018	6.051	0.154	0.154	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.014	-0.010	2.241	-0.666	-1.083	3.171	-1.541	-1.213	-0.007
8	A	8	LYS	1	0.862	0.931	8.780	-0.474	-0.474	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.033	-0.020	12.162	0.096	0.096	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.836	0.885	12.332	-0.585	-0.585	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.856	-0.890	15.964	0.161	0.161	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.946	0.950	17.939	-0.213	-0.213	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.061	-0.024	21.506	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.008	-0.034	18.822	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.013	0.023	18.495	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.947	0.960	19.446	-0.093	-0.093	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.010	0.002	21.965	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	18	TYR	0	-0.016	0.000	17.312	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.039	0.033	17.019	0.031	0.031	0.000	0.000	0.000	0.000
20	A	20	TYR	0	0.039	0.015	12.591	0.058	0.058	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.032	-0.004	10.351	-0.053	-0.053	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.021	0.016	9.357	0.087	0.087	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.842	-0.924	4.800	-0.704	-0.710	0.000	-0.004	0.011	0.000
24	A	24	VAL	0	0.029	0.006	7.707	-0.185	-0.185	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.017	0.009	8.408	0.104	0.104	0.000	0.000	0.000	0.000
26	A	26	SER	0	0.014	0.009	8.447	-0.226	-0.226	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.681	-0.845	6.117	-2.426	-2.426	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.074	-0.034	8.521	0.121	0.121	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.069	-0.042	10.565	0.115	0.115	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.838	-0.916	6.044	-1.596	-1.596	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.108	-0.055	8.353	0.225	0.225	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.005	0.025	10.937	0.096	0.096	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.016	-0.022	9.954	0.081	0.081	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.031	-0.015	10.895	0.085	0.085	0.000	0.000	0.000	0.000
35	A	35	ARG	1	0.861	0.934	4.727	0.301	0.331	0.000	-0.002	-0.027	0.000
36	A	36	LEU	0	0.014	0.011	9.178	0.073	0.073	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.004	0.001	8.803	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.017	0.004	11.370	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	-0.018	0.007	13.552	0.024	0.024	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.018	0.011	14.141	-0.030	-0.030	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.049	-0.043	17.236	0.022	0.022	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.041	0.020	20.703	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.062	0.032	22.649	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.927	-0.972	25.016	0.037	0.037	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.090	-0.039	24.305	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.052	-0.002	25.397	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	ASP	-1	-0.802	-0.886	27.993	0.010	0.010	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.856	0.899	29.957	-0.012	-0.012	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.842	0.914	30.437	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.081	0.037	27.145	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	PRO	0	-0.090	-0.042	25.945	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.037	0.021	25.794	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	HIS	0	0.025	0.014	25.988	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.033	0.018	23.088	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	55	CYS	0	-0.087	-0.027	21.814	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.070	0.050	19.182	0.007	0.007	0.000	0.000	0.000	0.000
57	A	57	THR	0	0.026	0.011	21.082	0.016	0.016	0.000	0.000	0.000	0.000
58	A	58	ILE	0	-0.047	-0.011	15.805	-0.014	-0.014	0.000	0.000	0.000	0.000
59	A	59	HIS	0	-0.053	-0.053	19.205	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.050	-0.021	14.499	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.877	-0.934	16.551	0.034	0.034	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.903	-0.957	14.194	0.131	0.131	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.027	-0.021	17.772	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.855	-0.898	19.853	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	PHE	0	-0.045	-0.035	17.938	0.016	0.016	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.011	0.011	20.653	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	67	MET	0	0.005	0.006	15.294	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.017	-0.016	18.718	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.038	-0.022	18.270	0.007	0.007	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.049	0.015	19.349	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.102	-0.048	19.570	0.012	0.012	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.027	0.009	14.881	0.007	0.007	0.000	0.000	0.000	0.000
73	A	73	THR	0	-0.010	-0.007	15.037	0.002	0.002	0.000	0.000	0.000	0.000
74	A	74	SER	0	0.004	0.015	13.269	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.010	0.005	10.142	0.021	0.021	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.015	-0.005	11.201	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.060	0.019	5.627	0.046	0.046	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.894	0.941	7.693	-0.188	-0.188	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.031	-0.013	9.714	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.007	0.029	5.556	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.008	-0.010	7.360	0.255	0.255	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.811	-0.894	8.479	0.301	0.301	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.015	0.010	4.792	-0.088	-0.073	0.000	-0.006	-0.009	0.000
84	A	84	VAL	0	-0.031	-0.019	6.920	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	85	ASN	0	0.044	0.026	8.936	-0.127	-0.127	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.847	-0.900	7.360	-0.399	-0.399	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.009	0.003	9.136	0.034	0.034	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.036	-0.032	10.567	0.026	0.026	0.000	0.000	0.000	0.000
89	A	89	THR	0	-0.080	-0.044	12.271	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	PHE	0	0.047	0.013	14.995	0.021	0.021	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.967	0.989	14.094	0.359	0.359	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.021	-0.020	15.690	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.890	-0.940	19.366	-0.085	-0.085	0.000	0.000	0.000	0.000
94	A	94	ILE	0	0.005	0.000	13.653	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.026	-0.023	14.563	0.008	0.008	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.018	0.012	17.928	0.017	0.017	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.011	0.021	19.586	0.015	0.015	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.040	-0.033	15.158	0.013	0.013	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.909	-0.954	19.795	-0.102	-0.102	0.000	0.000	0.000	0.000
100	A	100	PHE	0	0.001	0.018	22.511	0.016	0.016	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.086	-0.042	20.733	0.011	0.011	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.098	-0.054	20.459	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.068	-0.054	24.759	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.040	0.014	27.179	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ILE	-1	-0.948	-0.982	28.742	-0.066	-0.066	0.000	0.000	0.000	0.000

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