FMO DATABASE

FMODB ID: MZ1YZ

Calculation Name: 1HJR-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1HJR

Chain ID: A

ChEMBL ID:

UniProt ID: P0A814

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	158
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1430949.254777
FMO2-HF: Nuclear repulsion	1371547.509743
FMO2-HF: Total energy	-59401.745033
FMO2-MP2: Total energy	-59575.049158

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:ALA)

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

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.
-109.648	-103.283	16.624	-12.405	-10.585	-0.15

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.776 / q_NPA : 0.879

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	ILE	0	0.000	0.004	3.551	-1.419	0.127	-0.011	-0.731	-0.803	0.000
19	A	19	ARG	1	0.958	0.979	3.710	38.568	38.969	0.009	-0.140	-0.270	0.000
20	A	20	GLN	0	-0.019	-0.017	3.197	-5.173	-3.775	0.046	-0.556	-0.889	-0.002
21	A	21	VAL	0	0.012	-0.008	2.384	-16.726	-14.833	1.747	-1.722	-1.918	-0.020
22	A	22	GLY	0	0.069	0.039	4.984	6.449	6.449	-0.001	-0.004	0.005	0.000
61	A	61	ASP	-1	-0.756	-0.845	1.725	-127.529	-126.863	14.815	-9.137	-6.344	-0.127
62	A	62	TYR	0	-0.023	-0.023	3.226	1.544	2.005	0.019	-0.115	-0.366	-0.001
4	A	4	LEU	0	0.023	0.018	6.066	4.105	4.105	0.000	0.000	0.000	0.000
5	A	5	GLY	0	0.002	0.015	9.813	0.622	0.622	0.000	0.000	0.000	0.000
6	A	6	ILE	0	-0.035	-0.029	12.376	1.133	1.133	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.900	-0.963	15.861	-14.861	-14.861	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.046	-0.036	18.817	0.819	0.819	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.092	0.048	22.012	0.390	0.390	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.062	-0.032	25.455	0.063	0.063	0.000	0.000	0.000	0.000
11	A	11	ARG	1	0.925	0.964	28.433	10.204	10.204	0.000	0.000	0.000	0.000
12	A	12	VAL	0	-0.041	-0.032	24.680	0.153	0.153	0.000	0.000	0.000	0.000
13	A	13	THR	0	0.028	0.030	19.960	0.087	0.087	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.006	0.013	20.139	-0.011	-0.011	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.041	0.010	15.331	-0.087	-0.087	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.033	-0.011	14.013	1.160	1.160	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.031	0.008	8.877	-1.443	-1.443	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.006	-0.011	7.258	2.528	2.528	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.893	0.924	7.318	27.676	27.676	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.004	0.030	8.393	1.862	1.862	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.012	0.003	7.149	-4.760	-4.760	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.033	-0.017	8.086	3.353	3.353	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.034	-0.002	9.014	-2.804	-2.804	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.031	-0.010	6.662	-0.121	-0.121	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.062	0.027	11.280	1.743	1.743	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.039	-0.002	13.962	-1.055	-1.055	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.008	0.020	16.689	0.844	0.844	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.022	-0.024	19.986	-0.045	-0.045	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.084	0.065	20.942	0.615	0.615	0.000	0.000	0.000	0.000
34	A	34	ARG	1	0.928	0.951	23.358	12.270	12.270	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.030	0.020	26.336	0.541	0.541	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.904	0.946	28.222	10.659	10.659	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.029	0.016	31.770	0.171	0.171	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.871	-0.931	34.110	-8.531	-8.531	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.780	-0.879	35.357	-9.108	-9.108	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.004	-0.012	31.948	-0.291	-0.291	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.032	0.007	31.986	-0.414	-0.414	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.018	-0.016	30.992	-0.427	-0.427	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.806	0.921	29.753	9.295	9.295	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.010	0.000	27.244	-0.538	-0.538	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.979	0.992	26.035	11.349	11.349	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.004	-0.003	26.062	-0.378	-0.378	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.038	-0.008	22.230	-0.447	-0.447	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.031	0.023	21.472	-0.697	-0.697	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.043	-0.003	21.020	-0.639	-0.639	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.066	0.030	20.813	-0.577	-0.577	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.020	-0.017	16.127	-0.815	-0.815	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.014	-0.001	16.292	-1.293	-1.293	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.969	-0.982	16.777	-15.173	-15.173	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.026	-0.011	13.963	-0.804	-0.804	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.022	-0.010	11.786	-1.851	-1.851	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.019	-0.017	11.962	-1.523	-1.523	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.054	-0.015	13.382	-0.689	-0.689	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.035	-0.036	10.256	-0.146	-0.146	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.027	0.003	7.714	-4.203	-4.203	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.037	-0.034	6.427	-4.494	-4.494	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.059	0.020	6.909	0.730	0.730	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.006	0.000	10.097	0.970	0.970	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.012	-0.005	11.935	1.039	1.039	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.862	-0.933	15.756	-15.456	-15.456	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.035	-0.020	18.366	1.124	1.124	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.006	-0.004	21.084	0.334	0.334	0.000	0.000	0.000	0.000
69	A	69	PHE	0	0.013	0.001	24.472	0.212	0.212	0.000	0.000	0.000	0.000
70	A	70	MET	0	-0.029	-0.011	27.124	0.417	0.417	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.042	0.019	29.453	-0.181	-0.181	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.969	0.974	31.740	8.254	8.254	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.007	0.020	34.765	0.184	0.184	0.000	0.000	0.000	0.000
74	A	74	ALA	0	0.073	0.026	34.817	-0.283	-0.283	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.858	-0.917	35.770	-8.453	-8.453	0.000	0.000	0.000	0.000
76	A	76	SER	0	-0.095	-0.065	32.659	-0.312	-0.312	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.040	0.012	30.842	-0.347	-0.347	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.033	0.029	30.486	-0.407	-0.407	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.929	0.951	31.263	9.381	9.381	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.024	0.007	25.123	-0.178	-0.178	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.039	0.009	26.381	-0.525	-0.525	0.000	0.000	0.000	0.000
82	A	82	GLN	0	-0.004	-0.001	26.378	-0.333	-0.333	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.010	0.001	25.299	-0.284	-0.284	0.000	0.000	0.000	0.000
84	A	84	ARG	1	0.792	0.869	20.230	14.515	14.515	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.041	0.022	21.518	-0.665	-0.665	0.000	0.000	0.000	0.000
86	A	86	VAL	0	-0.034	-0.027	22.338	-0.370	-0.370	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.009	-0.003	18.868	-0.382	-0.382	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.012	0.014	17.672	-0.917	-0.917	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.004	0.002	17.770	-0.697	-0.697	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.007	-0.006	18.814	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.000	0.007	13.623	-0.583	-0.583	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.001	-0.003	14.589	-0.772	-0.772	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.034	-0.030	16.658	-0.216	-0.216	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.089	-0.051	14.030	0.291	0.291	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.929	-0.951	13.131	-21.301	-21.301	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.016	0.002	8.636	-1.880	-1.880	0.000	0.000	0.000	0.000
97	A	97	PRO	0	-0.029	-0.015	8.668	2.079	2.079	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.018	-0.008	10.426	-1.974	-1.974	0.000	0.000	0.000	0.000
99	A	99	PHE	0	-0.014	-0.001	9.211	0.540	0.540	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.827	-0.902	13.244	-15.837	-15.837	0.000	0.000	0.000	0.000
101	A	101	TYR	0	-0.005	-0.027	10.354	1.254	1.254	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.043	0.019	16.873	0.673	0.673	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.062	0.026	19.883	-0.308	-0.308	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.950	0.967	21.712	12.017	12.017	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.043	0.026	16.996	0.262	0.262	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.054	0.056	16.866	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.831	0.931	17.900	13.697	13.697	0.000	0.000	0.000	0.000
108	A	108	GLN	0	0.010	-0.010	20.174	0.221	0.221	0.000	0.000	0.000	0.000
109	A	109	THR	0	-0.048	-0.025	14.203	-0.195	-0.195	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.020	-0.003	16.283	-0.609	-0.609	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.026	-0.019	17.815	0.414	0.414	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.041	0.049	20.824	0.715	0.715	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.027	-0.025	22.482	0.353	0.353	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.038	0.014	23.814	-0.307	-0.307	0.000	0.000	0.000	0.000
115	A	115	SER	0	-0.087	-0.062	24.882	-0.183	-0.183	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.025	0.029	24.448	0.368	0.368	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.778	-0.886	26.346	-11.383	-11.383	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.869	0.908	24.007	11.396	11.396	0.000	0.000	0.000	0.000
119	A	119	SER	0	0.020	0.020	24.606	-0.508	-0.508	0.000	0.000	0.000	0.000
120	A	120	GLN	0	0.034	0.014	25.491	-0.058	-0.058	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.012	0.007	19.734	-0.400	-0.400	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.029	-0.026	20.656	-0.331	-0.331	0.000	0.000	0.000	0.000
123	A	123	HIS	0	0.002	0.008	21.615	-0.398	-0.398	0.000	0.000	0.000	0.000
124	A	124	MET	0	0.008	0.003	19.193	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	125	VAL	0	0.015	0.008	16.222	-0.693	-0.693	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.847	0.915	17.189	13.483	13.483	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.048	-0.017	18.990	-0.226	-0.226	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.017	-0.005	14.469	-0.291	-0.291	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.011	-0.011	11.187	-0.769	-0.769	0.000	0.000	0.000	0.000
130	A	130	LYS	1	0.850	0.927	14.622	17.175	17.175	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.047	0.031	16.426	0.448	0.448	0.000	0.000	0.000	0.000
132	A	132	PRO	0	-0.014	-0.009	19.309	0.201	0.201	0.000	0.000	0.000	0.000
133	A	133	ALA	0	-0.017	-0.003	20.740	0.414	0.414	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.004	-0.002	22.773	0.179	0.179	0.000	0.000	0.000	0.000
135	A	135	PRO	0	-0.014	0.004	23.965	-0.419	-0.419	0.000	0.000	0.000	0.000
136	A	136	GLN	0	0.023	0.012	21.560	0.845	0.845	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.040	-0.022	25.185	0.545	0.545	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.777	-0.896	22.416	-14.611	-14.611	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.013	0.010	18.721	0.146	0.146	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.023	-0.017	17.883	-1.195	-1.195	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.840	-0.918	17.837	-15.067	-15.067	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.013	0.003	15.928	-0.609	-0.609	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.016	-0.002	13.053	-1.625	-1.625	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.004	0.010	13.179	-1.533	-1.533	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.012	0.024	13.462	-0.867	-0.867	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.057	0.026	9.458	-1.229	-1.229	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.013	-0.007	9.024	-3.171	-3.171	0.000	0.000	0.000	0.000
148	A	148	THR	0	-0.031	-0.037	10.793	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.062	0.059	6.105	3.897	3.897	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.068	-0.019	6.770	-3.879	-3.879	0.000	0.000	0.000	0.000
151	A	151	HIS	0	0.012	-0.004	7.730	-0.267	-0.267	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.088	-0.042	11.194	1.075	1.075	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.023	0.018	7.190	-0.662	-0.662	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.088	-0.035	7.990	-1.918	-1.918	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.039	-0.036	10.388	2.559	2.559	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.012	0.004	13.946	0.936	0.936	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.060	-0.019	12.077	0.557	0.557	0.000	0.000	0.000	0.000
158	A	158	GLN	-1	-0.905	-0.931	15.770	-16.284	-16.284	0.000	0.000	0.000	0.000

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