FMO DATABASE

FMODB ID: 1NJZZ

Calculation Name: 4NHJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NHJ

Chain ID: A

ChEMBL ID:

UniProt ID: A6T8N1

Base Structure: X-ray

Registration Date: 2023-09-20

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	102
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-768477.598234
FMO2-HF: Nuclear repulsion	728144.837126
FMO2-HF: Total energy	-40332.761108
FMO2-MP2: Total energy	-40449.861511

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:134:PRO)

Summations of interaction energy for fragment #1(A:134:PRO)

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.
-2.283	-0.695	-0.015	-0.643	-0.93	0.002

Interaction energy analysis for fragmet #1(A:134:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.013

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	136	LYS	1	0.909	0.954	3.628	-1.601	-0.013	-0.015	-0.643	-0.930	0.002
4	A	137	THR	0	0.019	0.019	6.248	0.014	0.014	0.000	0.000	0.000	0.000
5	A	138	ILE	0	-0.002	0.006	8.615	0.153	0.153	0.000	0.000	0.000	0.000
6	A	139	SER	0	-0.001	-0.009	10.586	-0.044	-0.044	0.000	0.000	0.000	0.000
7	A	140	PHE	0	-0.006	-0.008	13.152	0.035	0.035	0.000	0.000	0.000	0.000
8	A	141	GLY	0	0.014	0.010	16.637	-0.022	-0.022	0.000	0.000	0.000	0.000
9	A	142	SER	0	0.031	0.013	15.503	0.009	0.009	0.000	0.000	0.000	0.000
10	A	143	LEU	0	-0.013	0.015	15.839	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	144	THR	0	-0.014	-0.013	9.694	0.049	0.049	0.000	0.000	0.000	0.000
12	A	145	ILE	0	0.006	-0.004	12.304	-0.045	-0.045	0.000	0.000	0.000	0.000
13	A	146	ASP	-1	-0.762	-0.909	7.204	-1.360	-1.360	0.000	0.000	0.000	0.000
14	A	147	PRO	0	-0.039	-0.019	9.508	0.003	0.003	0.000	0.000	0.000	0.000
15	A	148	VAL	0	-0.077	-0.015	6.394	0.013	0.013	0.000	0.000	0.000	0.000
16	A	149	ASN	0	0.018	-0.004	8.872	0.146	0.146	0.000	0.000	0.000	0.000
17	A	150	ARG	1	0.850	0.915	11.208	0.471	0.471	0.000	0.000	0.000	0.000
18	A	151	GLN	0	0.022	0.034	11.858	0.065	0.065	0.000	0.000	0.000	0.000
19	A	152	VAL	0	-0.012	-0.006	12.429	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	153	MET	0	0.006	0.008	10.061	0.006	0.006	0.000	0.000	0.000	0.000
21	A	154	LEU	0	-0.014	-0.018	14.892	0.028	0.028	0.000	0.000	0.000	0.000
22	A	155	GLY	0	-0.029	0.006	16.170	0.006	0.006	0.000	0.000	0.000	0.000
23	A	156	GLY	0	0.040	-0.018	14.939	0.027	0.027	0.000	0.000	0.000	0.000
24	A	157	GLU	-1	-0.927	-0.954	16.075	-0.209	-0.209	0.000	0.000	0.000	0.000
25	A	158	ASN	0	-0.012	-0.009	14.986	-0.028	-0.028	0.000	0.000	0.000	0.000
26	A	159	VAL	0	-0.045	-0.017	16.377	0.032	0.032	0.000	0.000	0.000	0.000
27	A	160	ALA	0	-0.028	-0.019	18.455	-0.023	-0.023	0.000	0.000	0.000	0.000
28	A	161	LEU	0	-0.014	-0.018	19.033	0.030	0.030	0.000	0.000	0.000	0.000
29	A	162	SER	0	0.006	0.009	20.909	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	163	THR	0	0.040	0.000	20.711	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	164	ALA	0	0.058	0.030	21.945	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	165	ASP	-1	-0.837	-0.922	23.869	-0.126	-0.126	0.000	0.000	0.000	0.000
33	A	166	PHE	0	-0.003	0.002	14.010	0.011	0.011	0.000	0.000	0.000	0.000
34	A	167	ASP	-1	-0.810	-0.901	19.611	-0.246	-0.246	0.000	0.000	0.000	0.000
35	A	168	MET	0	-0.021	0.002	21.308	0.014	0.014	0.000	0.000	0.000	0.000
36	A	169	LEU	0	-0.011	-0.020	18.065	0.018	0.018	0.000	0.000	0.000	0.000
37	A	170	TRP	0	0.020	0.010	13.267	0.000	0.000	0.000	0.000	0.000	0.000
38	A	171	GLU	-1	-0.849	-0.931	18.820	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	172	LEU	0	-0.064	-0.033	21.846	0.020	0.020	0.000	0.000	0.000	0.000
40	A	173	ALA	0	-0.004	-0.001	17.798	0.018	0.018	0.000	0.000	0.000	0.000
41	A	174	THR	0	-0.036	-0.017	16.483	0.028	0.028	0.000	0.000	0.000	0.000
42	A	175	HIS	1	0.821	0.919	18.965	0.092	0.092	0.000	0.000	0.000	0.000
43	A	176	ALA	0	0.045	0.026	20.580	0.004	0.004	0.000	0.000	0.000	0.000
44	A	177	GLY	0	-0.060	-0.039	22.486	0.010	0.010	0.000	0.000	0.000	0.000
45	A	178	GLN	0	-0.008	-0.002	25.327	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	179	ILE	0	-0.065	-0.041	27.101	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	180	MET	0	0.022	0.031	25.832	0.003	0.003	0.000	0.000	0.000	0.000
48	A	181	ASP	-1	-0.806	-0.923	29.221	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	182	ARG	1	0.901	0.943	31.433	0.040	0.040	0.000	0.000	0.000	0.000
50	A	183	ASP	-1	-0.806	-0.911	32.899	-0.062	-0.062	0.000	0.000	0.000	0.000
51	A	184	ALA	0	-0.045	-0.007	29.175	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	185	LEU	0	-0.001	-0.003	26.564	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	186	LEU	0	-0.010	0.006	28.630	-0.012	-0.012	0.000	0.000	0.000	0.000
54	A	187	LYS	1	0.928	0.977	30.283	0.055	0.055	0.000	0.000	0.000	0.000
55	A	188	ASN	0	-0.031	-0.015	23.960	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	189	LEU	0	-0.076	-0.046	26.802	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	190	ARG	1	0.855	0.912	27.827	0.082	0.082	0.000	0.000	0.000	0.000
58	A	191	GLY	0	0.022	0.045	29.901	0.001	0.001	0.000	0.000	0.000	0.000
59	A	192	VAL	0	-0.045	-0.022	30.878	0.004	0.004	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.011	-0.005	33.892	0.000	0.000	0.000	0.000	0.000	0.000
61	A	194	TYR	0	-0.088	-0.055	35.790	0.001	0.001	0.000	0.000	0.000	0.000
62	A	195	ASP	-1	-0.890	-0.939	37.374	-0.052	-0.052	0.000	0.000	0.000	0.000
63	A	196	GLY	0	0.039	0.024	40.627	0.003	0.003	0.000	0.000	0.000	0.000
64	A	197	MET	0	-0.061	-0.042	41.625	0.003	0.003	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.786	-0.861	36.186	-0.072	-0.072	0.000	0.000	0.000	0.000
66	A	199	ARG	1	0.910	0.935	36.952	0.049	0.049	0.000	0.000	0.000	0.000
67	A	200	SER	0	-0.052	-0.042	33.028	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	201	VAL	0	0.086	0.031	29.977	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	202	ASP	-1	-0.812	-0.910	30.921	-0.057	-0.057	0.000	0.000	0.000	0.000
70	A	203	VAL	0	-0.019	-0.011	32.426	0.000	0.000	0.000	0.000	0.000	0.000
71	A	204	ALA	0	0.035	0.005	28.076	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	205	ILE	0	-0.018	-0.014	27.491	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	206	SER	0	-0.064	-0.031	28.680	0.002	0.002	0.000	0.000	0.000	0.000
74	A	207	ARG	1	0.907	0.964	27.402	0.111	0.111	0.000	0.000	0.000	0.000
75	A	208	LEU	0	0.018	0.026	22.727	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	209	ARG	1	0.874	0.902	25.028	0.042	0.042	0.000	0.000	0.000	0.000
77	A	210	LYS	1	0.955	0.983	27.345	0.079	0.079	0.000	0.000	0.000	0.000
78	A	211	LYS	1	0.857	0.924	23.194	0.143	0.143	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.059	-0.024	20.296	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	213	LEU	0	-0.037	-0.007	23.413	0.011	0.011	0.000	0.000	0.000	0.000
81	A	214	ASP	-1	-0.784	-0.889	26.291	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	215	ASN	0	0.017	-0.006	27.960	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	216	ALA	0	-0.035	-0.030	31.729	0.002	0.002	0.000	0.000	0.000	0.000
84	A	217	THR	0	-0.032	-0.022	33.392	0.001	0.001	0.000	0.000	0.000	0.000
85	A	218	GLU	-1	-0.943	-0.953	33.769	0.001	0.001	0.000	0.000	0.000	0.000
86	A	219	PRO	0	-0.058	0.002	30.012	0.001	0.001	0.000	0.000	0.000	0.000
87	A	220	TYR	0	0.022	-0.013	23.169	0.005	0.005	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.932	0.970	20.666	0.007	0.007	0.000	0.000	0.000	0.000
89	A	222	ILE	0	0.026	0.032	23.885	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	223	LYS	1	0.945	0.999	27.043	0.000	0.000	0.000	0.000	0.000	0.000
91	A	224	THR	0	0.025	0.008	30.412	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	225	VAL	0	0.002	0.013	32.609	0.005	0.005	0.000	0.000	0.000	0.000
93	A	226	ARG	1	1.029	0.990	35.296	0.017	0.017	0.000	0.000	0.000	0.000
94	A	227	ASN	0	-0.037	-0.027	38.716	0.001	0.001	0.000	0.000	0.000	0.000
95	A	228	LYS	1	0.928	0.994	35.279	0.011	0.011	0.000	0.000	0.000	0.000
96	A	229	GLY	0	0.057	0.019	32.818	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	230	TYR	0	-0.039	-0.010	29.188	0.003	0.003	0.000	0.000	0.000	0.000
98	A	231	LEU	0	0.024	0.028	26.911	0.000	0.000	0.000	0.000	0.000	0.000
99	A	232	PHE	0	0.053	0.040	19.211	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	233	ALA	0	-0.011	-0.028	24.508	0.009	0.009	0.000	0.000	0.000	0.000
101	A	234	PRO	0	0.004	-0.006	21.060	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	235	HIS	0	0.007	0.016	21.191	0.007	0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:PRO)