FMO DATABASE

FMODB ID: LRKZ9

Calculation Name: 1NG6-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NG6

Chain ID: A

ChEMBL ID:

UniProt ID: P54464

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	148
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1329689.921999
FMO2-HF: Nuclear repulsion	1270155.000307
FMO2-HF: Total energy	-59534.921692
FMO2-MP2: Total energy	-59705.798874

3D Structure Molmil

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:MET)

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

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.
-74.465	-66.075	10.986	-6.506	-12.871	-0.069

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.772 / q_NPA : 0.891

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

Sort

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	LEU	0	0.089	0.043	2.842	-3.686	-1.171	0.304	-1.285	-1.534	-0.008
5	A	5	GLU	-1	-0.862	-0.903	2.192	-79.447	-76.980	6.354	-3.919	-4.902	-0.040
6	A	6	ARG	1	0.900	0.952	2.316	37.375	39.648	2.540	-1.395	-3.418	-0.005
7	A	7	LEU	0	0.050	0.029	3.138	5.596	4.751	0.063	1.214	-0.432	-0.001
9	A	9	GLN	0	-0.031	-0.016	2.569	-3.071	-1.091	1.725	-1.121	-2.585	-0.015
4	A	4	LEU	0	0.058	0.020	5.547	2.688	2.688	0.000	0.000	0.000	0.000
8	A	8	ASN	0	0.008	0.001	6.383	5.510	5.510	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.771	-0.870	5.834	-27.257	-27.257	0.000	0.000	0.000	0.000
11	A	11	MET	0	-0.049	-0.022	7.288	2.295	2.295	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.966	0.978	9.207	21.925	21.925	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.010	0.012	7.592	1.613	1.613	0.000	0.000	0.000	0.000
14	A	14	TYR	0	0.043	0.001	9.400	1.903	1.903	0.000	0.000	0.000	0.000
15	A	15	MET	0	-0.035	-0.015	12.695	0.872	0.872	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.886	0.956	12.452	17.236	17.236	0.000	0.000	0.000	0.000
17	A	17	ASN	0	-0.009	-0.019	12.856	0.989	0.989	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.949	0.980	15.736	12.233	12.233	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.791	-0.866	14.623	-14.227	-14.227	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.964	0.973	16.035	11.133	11.133	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.876	-0.932	18.172	-12.714	-12.714	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.891	0.930	13.059	14.856	14.856	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.005	-0.005	13.347	-0.852	-0.852	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.087	-0.056	14.387	-0.254	-0.254	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.056	0.034	13.759	-0.100	-0.100	0.000	0.000	0.000	0.000
26	A	26	VAL	0	0.016	0.017	9.211	-0.414	-0.414	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.921	0.947	11.903	13.749	13.749	0.000	0.000	0.000	0.000
28	A	28	MET	0	-0.040	-0.012	13.893	0.177	0.177	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.065	0.037	12.032	0.112	0.112	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.901	0.949	10.327	21.325	21.325	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.001	0.004	12.301	-0.100	-0.100	0.000	0.000	0.000	0.000
32	A	32	SER	0	-0.034	-0.043	15.859	0.448	0.448	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.010	0.000	10.310	0.334	0.334	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.000	-0.011	13.089	0.378	0.378	0.000	0.000	0.000	0.000
35	A	35	ASN	0	-0.001	0.001	15.312	0.665	0.665	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.763	-0.859	17.284	-13.838	-13.838	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.024	0.017	15.498	0.489	0.489	0.000	0.000	0.000	0.000
38	A	38	ILE	0	0.008	-0.002	17.654	0.742	0.742	0.000	0.000	0.000	0.000
39	A	39	LYS	1	0.800	0.883	20.376	14.032	14.032	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.041	-0.026	19.474	0.611	0.611	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.851	0.943	21.924	12.698	12.698	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.869	0.930	17.378	17.911	17.911	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.903	-0.948	14.506	-18.404	-18.404	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.063	-0.035	11.467	-1.530	-1.530	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.035	-0.014	12.611	1.686	1.686	0.000	0.000	0.000	0.000
46	A	46	THR	0	0.007	-0.020	12.370	-1.647	-1.647	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.872	-0.949	7.590	-36.480	-36.480	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.764	-0.867	11.885	-19.810	-19.810	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.808	-0.854	15.496	-17.051	-17.051	0.000	0.000	0.000	0.000
50	A	50	GLU	-1	-0.911	-0.969	9.252	-32.414	-32.414	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.019	0.007	13.165	0.985	0.985	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.055	-0.015	14.818	1.568	1.568	0.000	0.000	0.000	0.000
53	A	53	VAL	0	-0.038	-0.025	15.130	0.993	0.993	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.016	0.003	10.788	0.754	0.754	0.000	0.000	0.000	0.000
55	A	55	SER	0	0.020	-0.005	15.310	0.881	0.881	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.834	0.920	18.523	15.426	15.426	0.000	0.000	0.000	0.000
57	A	57	GLU	-1	-0.817	-0.877	16.360	-14.536	-14.536	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.038	0.028	17.236	0.589	0.589	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.770	0.869	19.438	11.904	11.904	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.004	-0.008	20.997	0.600	0.600	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.801	0.891	18.539	14.920	14.920	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.968	0.983	21.914	13.685	13.685	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.820	-0.887	25.056	-10.639	-10.639	0.000	0.000	0.000	0.000
64	A	64	SER	0	0.011	-0.016	25.810	0.385	0.385	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.026	0.003	25.106	0.343	0.343	0.000	0.000	0.000	0.000
66	A	66	GLN	0	0.004	-0.005	27.953	0.214	0.214	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.954	-0.971	30.777	-9.100	-9.100	0.000	0.000	0.000	0.000
68	A	68	PHE	0	-0.014	-0.033	27.414	0.291	0.291	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.015	-0.001	32.027	0.326	0.326	0.000	0.000	0.000	0.000
70	A	70	ASN	0	0.010	0.009	33.668	0.275	0.275	0.000	0.000	0.000	0.000
71	A	71	ALA	0	-0.044	-0.017	35.077	0.248	0.248	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.039	-0.019	36.642	0.159	0.159	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.802	0.873	32.975	8.614	8.614	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.083	0.025	32.105	-0.314	-0.314	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.746	-0.833	30.707	-9.118	-9.118	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.074	-0.038	28.372	-0.387	-0.387	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.017	0.020	27.381	-0.398	-0.398	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.879	-0.937	26.587	-10.157	-10.157	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.783	0.890	23.773	10.967	10.967	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.016	-0.017	22.775	-0.547	-0.547	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.006	-0.009	22.142	-0.146	-0.146	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.956	0.984	20.651	10.585	10.585	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.890	-0.939	18.279	-13.661	-13.661	0.000	0.000	0.000	0.000
84	A	84	LEU	0	-0.023	-0.008	17.356	-0.922	-0.922	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.820	-0.901	17.217	-13.703	-13.703	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.101	-0.043	13.073	-0.850	-0.850	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.021	-0.017	12.905	-1.400	-1.400	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.878	-0.947	13.224	-15.927	-15.927	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.025	0.004	9.517	-0.940	-0.940	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.169	-0.122	6.501	-2.113	-2.113	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.039	-0.003	10.031	-1.497	-1.497	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.044	-0.009	12.981	-0.342	-0.342	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.901	-0.958	14.873	-14.293	-14.293	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.072	-0.057	17.397	0.706	0.706	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.032	-0.007	20.363	0.412	0.412	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.001	-0.029	23.880	0.287	0.287	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.840	-0.927	27.031	-9.672	-9.672	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.913	-0.953	29.707	-9.054	-9.054	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.792	-0.852	26.356	-11.788	-11.788	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.008	-0.004	26.004	-0.045	-0.045	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.843	0.889	28.447	9.226	9.226	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.021	-0.005	31.141	0.291	0.291	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.015	0.002	25.427	0.095	0.095	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.019	0.003	29.594	0.006	0.006	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.014	0.008	31.583	0.159	0.159	0.000	0.000	0.000	0.000
106	A	106	GLU	0	-0.034	-0.045	30.015	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.006	-0.021	28.735	-0.086	-0.086	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.008	-0.004	31.457	0.040	0.040	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.002	0.007	34.785	0.179	0.179	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.814	-0.852	29.676	-10.801	-10.801	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.033	-0.013	31.509	0.061	0.061	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.014	0.010	34.641	0.147	0.147	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.094	-0.039	35.978	0.107	0.107	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.035	-0.017	37.966	0.158	0.158	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.032	0.038	40.201	0.109	0.109	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.846	0.902	38.104	7.821	7.821	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.005	0.006	37.884	-0.186	-0.186	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.778	-0.898	36.523	-8.559	-8.559	0.000	0.000	0.000	0.000
119	A	119	MET	0	0.017	0.012	32.827	-0.430	-0.430	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.003	-0.005	31.157	-0.343	-0.343	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.834	0.931	30.263	8.468	8.468	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.028	0.013	30.711	-0.282	-0.282	0.000	0.000	0.000	0.000
123	A	123	MET	0	-0.018	-0.017	26.900	-0.362	-0.362	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.006	0.000	26.019	-0.564	-0.564	0.000	0.000	0.000	0.000
125	A	125	ALA	0	0.013	0.012	25.386	-0.521	-0.521	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.013	0.001	25.877	-0.346	-0.346	0.000	0.000	0.000	0.000
127	A	127	MET	0	0.019	0.011	21.582	-0.365	-0.365	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.031	-0.022	19.988	-0.854	-0.854	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.786	0.881	20.005	11.049	11.049	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.019	-0.003	21.531	-0.321	-0.321	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.824	0.908	15.664	19.788	19.788	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.015	0.002	16.630	-0.836	-0.836	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.930	0.978	17.535	16.136	16.136	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.044	0.026	19.759	0.749	0.749	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.811	-0.896	21.944	-13.060	-13.060	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.037	0.017	23.467	0.376	0.376	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.022	-0.031	24.905	0.435	0.435	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.029	-0.009	27.273	0.457	0.457	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.037	0.018	23.676	0.388	0.388	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.016	-0.023	27.499	0.527	0.527	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.967	0.994	30.571	9.674	9.674	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.033	-0.008	30.207	0.412	0.412	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.048	0.018	30.438	0.272	0.272	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.029	-0.025	33.522	0.359	0.359	0.000	0.000	0.000	0.000
145	A	145	SER	0	-0.072	-0.057	36.244	0.311	0.311	0.000	0.000	0.000	0.000
146	A	146	GLN	0	-0.058	-0.023	36.375	0.387	0.387	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.051	-0.004	35.248	0.105	0.105	0.000	0.000	0.000	0.000
148	A	148	SER	-1	-0.834	-0.929	39.186	-7.703	-7.703	0.000	0.000	0.000	0.000

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